2024 to Date
| Fibrin drives thromboinflammation and neuropathology in COVID-19 Nature (2024) doi |
| Glutamate acts on acid-sensing ion channels to worsen ischaemic brain injury Nature (2024) doi |
| BRD-810 is a highly selective MCL1 inhibitor with optimized in vivo clearance and robust efficacy in solid and hematological tumor models Nature Cancer (2024) doi |
| Identification of FDA-approved drugs that induce heart regeneration in mammals Nature Cardiovascular Research 3 (3) (2024) 372-388 doi |
| An allosteric cyclin E-CDK2 site mapped by paralog hopping with covalent probes Nature Chemical Biology (2024) doi |
| Tumor-repopulating cells evade ferroptosis via PCK2-dependent phospholipid remodeling Nature Chemical Biology (2024) doi |
| In situ editing of tumour cell membranes induces aggregation and capture of PD-L1 membrane proteins for enhanced cancer immunotherapy Nature Communications 15 (1) (2024) 9723 doi |
| Computer-aided drug design to generate a unique antibiotic family Nature Communications 15 (1) (2024) 8317 doi |
| Automated design of multi-target ligands by generative deep learning Nature Communications 15 (1) (2024) 7946 doi |
| Comprehensive detection and characterization of human druggable pockets through binding site descriptors Nature Communications 15 (1) (2024) 7917 doi |
| DMDA-PatA mediates RNA sequence-selective translation repression by anchoring eIF4A and DDX3 to GNG motifs Nature Communications 15 (1) (2024) 7418 doi |
| CaV1.1 voltage-sensing domain III exclusively controls skeletal muscle excitation-contraction coupling Nature Communications 15 (1) (2024) 7440 doi |
| Proximity-driven site-specific cyclization of phage-displayed peptides Nature Communications 15 (1) (2024) 7308 doi |
| NMNAT2 is a druggable target to drive neuronal NAD production Nature Communications 15 (1) (2024) 6256 doi |
| G protein-specific mechanisms in the serotonin 5-HT2A receptor regulate psychosis-related effects and memory deficits Nature Communications 15 (1) (2024) 4307 doi |
| Cystine-knot peptide inhibitors of HTRA1 bind to a cryptic pocket within the active site region Nature Communications 15 (1) (2024) 4359 doi |
| Octyl itaconate enhances VSVΔ51 oncolytic virotherapy by multitarget inhibition of antiviral and inflammatory pathways Nature Communications 15 (1) (2024) 4096 doi |
| Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR Nature Communications 15 (1) (2024) 4054 doi |
| Dynamic diversity of SARS-CoV-2 genetic mutations in a lung transplantation patient with persistent COVID-19 Nature Communications 15 (1) (2024) 3604 doi |
| Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins Nature Communications 15 (1) (2024) 3537 doi |
| Cryo-EM structure of cell-free synthesized human histamine 2 receptor/Gs complex in nanodisc environment Nature Communications 15 (1) (2024) 1831 doi |
| Structure of the p53 degradation complex from HPV16 Nature Communications 15 (1) (2024) 1842 doi |
| In vivo assembly enhanced binding effect augments tumor specific ferroptosis therapy Nature Communications 15 (1) (2024) 454 doi |
| Ferric reduction by a CYBDOM protein counteracts increased iron availability in root meristems induced by phosphorus deficiency Nature Communications 15 (1) (2024) 422 doi |
| A candidate antibody drug for prevention of malaria Nature Medicine (2024) doi |
| Outcomes of the EMDataResource cryo-EM Ligand Modeling Challenge Nature Methods (2024) doi |
| Cryptosporidium PI(4)K inhibitor EDI048 is a gut-restricted parasiticidal agent to treat paediatric enteric cryptosporidiosis Nature Microbiology (2024) doi |
| Reduction of DHHC5-mediated beclin 1 S-palmitoylation underlies autophagy decline in aging Nature Structural & Molecular Biology (2024) doi |
| Discovery of a Novel Macrocyclic Noncovalent CDK7 Inhibitor for Cancer Therapy Journal of Medicinal Chemistry (2024) doi |
| Discovery of Anthranilic Acid Derivatives as Antagonists of the Pro-Inflammatory Orphan G Protein-Coupled Receptor GPR17 Journal of Medicinal Chemistry (2024) doi |
| Rational Design of Macrocyclic Noncovalent Inhibitors of SARS-CoV-2 Mpro from a DNA-Encoded Chemical Library Screening Hit That Demonstrate Potent Inhibition against Pan-Coronavirus Homologues and Nirmatrelvir-Resistant Variants Journal of Medicinal Chemistry (2024) doi |
| Current Status of Computational Approaches for Small Molecule Drug Discovery Journal of Medicinal Chemistry (2024) doi |
| Core Modifications of GSK3335103 toward Orally Bioavailable αvβ6 Inhibitors with Improved Synthetic Tractability Journal of Medicinal Chemistry (2024) doi |
| Discovery of 2-Aryl-4-aminoquinazolin-Based LSD1 Inhibitors to Activate Immune Response in Gastric Cancer Journal of Medicinal Chemistry (2024) doi |
| Discovery of Novel Neo-Clerodane Derivatives as Potent Dual-Functional Antiosteoporosis Agents through Targeting Peroxisome Proliferator-Activated Receptor-γ Journal of Medicinal Chemistry (2024) doi |
| Design and Optimization of Selectivity-Tunable Toll-like Receptor 7/8 Agonists as Novel Antibody–Drug Conjugate Payloads Journal of Medicinal Chemistry (2024) doi |
| Design, Synthesis, and Biological Activity of Novel Quinone Derivatives as Potent STAT3 Inhibitors for Psoriasis Treatment Journal of Medicinal Chemistry (2024) doi |
| Rational In Silico Design of Selective TMPRSS6 Peptidomimetic Inhibitors via Exploitation of the S2 Subpocket Journal of Medicinal Chemistry (2024) doi |
| Structure-Based Drug Design of ADRA2A Antagonists Derived from Yohimbine Journal of Medicinal Chemistry (2024) doi |
| Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy Journal of Medicinal Chemistry (2024) doi |
| Enhancing Molecular Property Prediction through Task-Oriented Transfer Learning: Integrating Universal Structural Insights and Domain-Specific Knowledge Journal of Medicinal Chemistry (2024) doi |
| Nonclassical Zwitterions as a Design Principle to Reduce Lipophilicity without Impacting Permeability Journal of Medicinal Chemistry (2024) doi |
| Ligandability Assessment of IL-1β by Integrated Hit Identification Approaches Journal of Medicinal Chemistry (2024) doi |
| Identification of Potent and Selective Inhibitors of Acanthamoeba: Structural Insights into Sterol 14α-Demethylase as a Key Drug Target Journal of Medicinal Chemistry (2024) doi |
| Exploring Subsite Selectivity within Plasmodium vivax N-Myristoyltransferase Using Pyrazole-Derived Inhibitors Journal of Medicinal Chemistry (2024) doi |
| Discovery of a Potent Dual Son of Sevenless 1 (SOS1) and Epidermal Growth Factor Receptor (EGFR) Inhibitor for the Treatment of Prostate Cancer Journal of Medicinal Chemistry (2024) doi |
| Recent Advances on Small-Molecule Inhibitors of Lipocalin-like Proteins Journal of Medicinal Chemistry (2024) doi |
| DNA Interaction and Cleavage Modes of Anthraquinone-Fused Enediynes: A Study on Tiancimycins, Yangpumicins, and Their Semisynthetic Analogues Journal of Medicinal Chemistry (2024) doi |
| Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1 Journal of Medicinal Chemistry (2024) doi |
| A Novel NMR-Based Protocol to Screen Ultralow Molecular Weight Fragments Journal of Medicinal Chemistry (2024) doi |
| Insights on Structure–Passive Permeability Relationship in Pyrrole and Furan-Containing Macrocycles Journal of Medicinal Chemistry (2024) doi |
| Design and Synthesis of Dual-Target Inhibitors Targeting Androgen Receptors and Glucocorticoid Receptors to Overcome Antiandrogen Resistance in Castration-Resistant Prostate Cancer Journal of Medicinal Chemistry (2024) doi |
| Discovery of 5-Hydroxy-1,4-naphthoquinone (Juglone) Derivatives as Dual Effective Agents Targeting Platelet-Cancer Interplay through Protein Disulfide Isomerase Inhibition Journal of Medicinal Chemistry (2024) doi |
| Single Deletion Unmasks Hidden Anti-Gram-Negative Bacterial Activity of an Insect Defensin-Derived Peptide Journal of Medicinal Chemistry (2024) doi |
| Discovery of Novel PROTAC Degraders of p300/CBP as Potential Therapeutics for Hepatocellular Carcinoma Journal of Medicinal Chemistry (2024) doi |
| Discovery of D25, a Potent and Selective MNK Inhibitor for Sepsis-Associated Acute Spleen Injury Journal of Medicinal Chemistry (2024) doi |
| Identification of Novel, Selective Ataxia-Telangiectasia Mutated Kinase Inhibitors with the Ability to Penetrate the Blood–Brain Barrier: The Discovery of AZD1390 Journal of Medicinal Chemistry (2024) doi |
| Identifying Marine-Derived Tanzawaic Acid Derivatives as Novel Inhibitors against Osteoclastogenesis and Osteoporosis via Downregulation of NF-κB and NFATc1 Activation Journal of Medicinal Chemistry (2024) doi |
| Three Rounds of Stability-Guided Optimization and Systematical Evaluation of Oncolytic Peptide LTX-315 Journal of Medicinal Chemistry (2024) doi |
| Specific Inhibitors of Mitochondrial Deacylase Sirtuin 4 Endowed with Cellular Activity Journal of Medicinal Chemistry (2024) doi |
| Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties Journal of Medicinal Chemistry (2024) doi |
| Design, Synthesis, and Evaluation of Inhibitors of Hedgehog Acyltransferase Journal of Medicinal Chemistry (2024) doi |
| Synthesis and pharmacodynamic evaluation of 2-aminoindole derivatives against influenza A virus in vitro/vivo European Journal of Medicinal Chemistry (2024) 117044 doi |
| Farnesyl pyrophosphate synthase inhibitors with antiosteoporosis efficacy in ovariectomized rats: A mixed binding approach beyond bisphosphonates European Journal of Medicinal Chemistry 276 (2024) 116679 doi |
| Design, synthesis and antitumor activity of a novel FGFR2-selective degrader to overcome resistance of the FGFR2V564F gatekeeper mutation based on a pan-FGFR inhibitor European Journal of Medicinal Chemistry 275 (2024) 116612 doi |
| Synthesis and biological evaluation of 4-phenyl-5-quinolinyl substituted isoxazole analogues as potent cytotoxic and tubulin polymerization inhibitors against ESCC European Journal of Medicinal Chemistry 275 (2024) 116611 doi |
| Multimechanism biological profiling of tetrahydro-β-carboline analogues as selective HDAC6 inhibitors for the treatment of Alzheimer's disease European Journal of Medicinal Chemistry 275 (2024) 116624 doi |
| Discovery and characterization of small-molecule TGR5 ligands with agonistic activity European Journal of Medicinal Chemistry (2024) 116616 doi |
| Discovery of a potent CDKs/FLT3 PROTAC with enhanced differentiation and proliferation inhibition for AML European Journal of Medicinal Chemistry (2024) 116539 doi |
| Design, synthesis of combretastatin A-4 piperazine derivatives as potential antitumor agents by inhibiting tubulin polymerization and inducing autophagy in HCT116 cells European Journal of Medicinal Chemistry (2024) 116497 doi |
| Probing benzenesulfonamide–thiazolidinone hybrids as multitarget directed ligands for efficient control of type 2 diabetes mellitus through targeting the enzymes: α-glucosidase and carbonic anhydrase II European Journal of Medicinal Chemistry (2024) 116434 doi |
| Discovery of novel diaryl substituted isoquinolin-1(2H)-one derivatives as hypoxia-inducible factor-1 signaling inhibitors for the treatment of rheumatoid arthritis European Journal of Medicinal Chemistry (2024) 116417 doi |
| Discovery of ganoderic acid A (GAA) PROTACs as MDM2 protein degraders for the treatment of breast cancer European Journal of Medicinal Chemistry 270 (2024) 116367 doi |
| Ligand-based design and synthesis of new trityl histamine and trityl cysteamine derivatives as SIRT2 inhibitors for cancer therapy European Journal of Medicinal Chemistry 269 (2024) 116302 doi |
| Scaffold hopping derived novel benzoxazepinone receptor-interacting protein kinase 1 (RIP1) inhibitors as anti-necroptosis agents: Anti-inflammatory effect in systemic inflammatory response syndrome (SIRS) and epilepsy European Journal of Medicinal Chemistry 269 (2024) 116304 doi |
| A novel antimicrobial peptide with broad-spectrum and exceptional stability derived from the natural peptide Brevicidine European Journal of Medicinal Chemistry (2024) 116337 doi |
| Sulfone-based human liver pyruvate kinase inhibitors – Design, synthesis and in vitro bioactivity European Journal of Medicinal Chemistry (2024) 116306 doi |
| Novel thiazolidin-4-one benzenesulfonamide hybrids as PPARγ agonists: Design, synthesis and In vivo anti-diabetic evaluation European Journal of Medicinal Chemistry (2024) 116279 doi |
| Total synthesis and structural modification of the dibenzylbutane lignan LCA as a potent anti-inflammatory agent against LPS-induced acute lung injury European Journal of Medicinal Chemistry (2024) 116272 doi |
| Design, synthesis, and bioactivity evaluation of novel indole-selenide derivatives as P-glycoprotein inhibitors against multi-drug resistance in MCF-7/ADR cell European Journal of Medicinal Chemistry (2024) 116207 doi |
| Identification of novel aminopyrimidine derivatives for the treatment of mutant NSCLC European Journal of Medicinal Chemistry 265 (2024) 116074 doi |
| Novel orally bioavailable piperidine derivatives as extracellular arginase inhibitors developed by a ring expansion European Journal of Medicinal Chemistry 264 (2024) 116033 doi |
| Discovery of (quinazolin-6-yl)benzamide derivatives containing a 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline moiety as potent reversal agents against P-glycoprotein-mediated multidrug resistance European Journal of Medicinal Chemistry 264 (2024) 116039 doi |
| Chromone-based small molecules for multistep shutdown of arachidonate pathway: Simultaneous inhibition of COX-2, 15-LOX and mPGES-1 enzymes European Journal of Medicinal Chemistry (2024) 116138 doi |
| Arylsulfonamido-alkyl-sulfamates act as inhibitors of bovine carbonic anhydrase II European Journal of Medicinal Chemistry Reports 12 (2024) 100177 doi |
| Physicochemical, structural, digestive properties, and interaction mechanism of Tartary buckwheat starch-Rutin-calcium hydroxide complex International Journal of Biological Macromolecules (2024) 137269 doi |
| State transitions of coupled Gi-protein: Insights into internal water channel dynamics within dopamine receptor D3 from in silico submolecular analyses International Journal of Biological Macromolecules 281 (2024) 136283 doi |
| Characterization and rational engineering of an alkaline-tolerant azoreductase derived from Roseibium sp. H3510 for enhanced decolorization of azo dyes International Journal of Biological Macromolecules 280 (2024) 135810 doi |
| Preliminary exploration of the anti-ovarian cancer activity of peptides derived from bovine bone collagen hydrolysate and its related mechanisms International Journal of Biological Macromolecules 277 (2024) 134198 doi |
| Disrupting protease and deubiquitinase activities of SARS-CoV-2 papain-like protease by natural and synthetic products discovered through multiple computational and biochemical approaches International Journal of Biological Macromolecules (2024) 134476 doi |
| MultiCBlo: Enhancing predictions of compound-induced inhibition of cardiac ion channels with advanced multimodal learning International Journal of Biological Macromolecules (2024) 133825 doi |
| In silico screening and in vivo experimental validation of 15-PGDH inhibitors from traditional Chinese medicine promoting liver regeneration International Journal of Biological Macromolecules (2024) 133263 doi |
| Complete sequence randomness of lactate-based copolymers, LAHBs with varied lactate monomer fractions employing a series of propionyl-CoA transferases International Journal of Biological Macromolecules (2024) 133055 doi |
| Identification of novel and potential inhibitors against the dengue virus NS2B/NS3 protease using virtual screening and biomolecular simulations International Journal of Biological Macromolecules 272 (2024) 132855 doi |
| Design and discovery of anthranilamide derivatives as a potential treatment for neurodegenerative disorders via targeting cholinesterases and monoamine oxidases International Journal of Biological Macromolecules (2024) 132748 doi |
| Design and discovery of urease and Helicobacter pylori inhibitors based on benzofuran/benzothiophene-sulfonate and sulfamate scaffolds for the treatment of ureolytic bacterial infections International Journal of Biological Macromolecules (2024) 132502 doi |
| Smart chitosan nanogel for targeted doxorubicin delivery, ensuring precise release, and minimizing side effects in Ehrlich ascites carcinoma-bearing mice International Journal of Biological Macromolecules (2024) 131390 doi |
| Characterization of a multi-domain exo-β-1,3-galactanase from Paenibacillus xylanexedens International Journal of Biological Macromolecules (2024) 131413 doi |
| Synthesis, in vitro, and in silico studies of morpholine-based thiosemicarbazones as ectonucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors International Journal of Biological Macromolecules (2024) 131068 doi |
| Bovine serum albumin-liposome stabilized high oil-phase emulsion: Effect of liposome ratio on interface properties and stability International Journal of Biological Macromolecules (2024) 131040 doi |
| Investigation of non-classical secretion of oxalate decarboxylase in Bacillus mojavensis XH1 mediated by exopeptide YydF: Mechanism and application International Journal of Biological Macromolecules (2024) 130662 doi |
| Discovery of natural catechol derivatives as covalent SARS-CoV-2 3CLpro inhibitors International Journal of Biological Macromolecules (2024) 130377 doi |
| Identification of novel compounds and repurposing of FDA drugs for 1-deoxy-D-xylulose 5-phosphate reductoisomerase enzyme of Plasmodium falciparum to combat malaria resistance International Journal of Biological Macromolecules 257 (2024) 128672 doi |
| Targeting papain-like protease by natural products as novel therapeutic potential SARS-CoV-2 International Journal of Biological Macromolecules 258 (2024) 128812 doi |
| Identification of isobenzofuranone derivatives as promising antidiabetic agents: Synthesis, in vitro and in vivo inhibition of α-glucosidase and α-amylase, computational docking analysis and molecular dynamics simulations International Journal of Biological Macromolecules (2024) 129241 doi |
| TRIM28 promotes porcine epidemic diarrhea virus replication by mitophagy-mediated inhibition of the JAK-STAT1 pathway International Journal of Biological Macromolecules 254 (2024) 127722 doi |
| Structure-guided engineering of branched-chain α-keto acid decarboxylase for improved 1,2,4-butanetriol production by in vitro synthetic enzymatic biosystem International Journal of Biological Macromolecules 255 (2024) 128303 doi |
| Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action Journal of Cheminformatics 16 (1) (2024) 108 doi |
| Broadening alloselectivity of T cell receptors by structure guided engineering Scientific Reports 14 (1) (2024) 26851 doi |
| Comprehensive analysis of the potential biological significance of CCL5 in pan-cancer prognosis and immunotherapy Scientific Reports 14 (1) (2024) 22138 doi |
| Metabolites profiling, in-vitro and molecular docking studies of five legume seeds for Alzheimer’s disease Scientific Reports 14 (1) (2024) 19637 doi |
| Correlating physico-chemical properties of analytes with Hansen solubility parameters of solvents using machine learning algorithm for predicting suitable extraction solvent Scientific Reports 14 (1) (2024) 18741 doi |
| Extraction optimization and reactivity of 7α-acetoxy-6β-hydroxyroyleanone and ability of its derivatives to modulate PKC isoforms Scientific Reports 14 (1) (2024) 16990 doi |
| Synthesis, application and molecular docking of modified cellulose with diaminoguanidine as complexing agent for selective separation of Cu (II), Cd (II) and Hg (II) ions from alum sample Scientific Reports 14 (1) (2024) 16808 doi |
| Molecular dynamics-guided optimization of BGM0504 enhances dual-target agonism for combating diabetes and obesity Scientific Reports 14 (1) (2024) 16680 doi |
| Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors Scientific Reports 14 (1) (2024) 15991 doi |
| Exploring the effects of naringin on oxidative stress-impaired osteogenic differentiation via the Wnt/β-catenin and PI3K/Akt pathways Scientific Reports 14 (1) (2024) 14047 doi |
| Pharmacophore modelling based virtual screening and molecular dynamics identified the novel inhibitors and drug targets against Waddlia chondrophila Scientific Reports 14 (1) (2024) 13472 doi |
| In silico design of peptide inhibitors for Dengue virus to treat Dengue virus-associated infections Scientific Reports 14 (1) (2024) 13130 doi |
| Structural, dynamic behaviour, in-vitro and computational investigations of Schiff’s bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein Scientific Reports 14 (1) (2024) 12588 doi |
| Identification of small molecular inhibitors of SIRT3 by computational and biochemical approaches a potential target of breast cancer Scientific Reports 14 (1) (2024) 12475 doi |
| Immunotherapy and drug sensitivity predictive roles of a novel prognostic model in hepatocellular carcinoma Scientific Reports 14 (1) (2024) 9509 doi |
| Exploring a repurposed candidate with dual hIDO1/hTDO2 inhibitory potential for anticancer efficacy identified through pharmacophore-based virtual screening and in vitro evaluation Scientific Reports 14 (1) (2024) 9386 doi |
| Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints Scientific Reports 14 (1) (2024) 9398 doi |
| Network pharmacology analysis and experimental validation to explore the mechanism of kaempferol in the treatment of osteoporosis Scientific Reports 14 (1) (2024) 7088 doi |
| Clinically-observed FOXA1 mutations upregulate SEMA3C through transcriptional derepression in prostate cancer Scientific Reports 14 (1) (2024) 7082 doi |
| Design, synthesis and in vitro anticancer activity of some new lomefloxacin derivatives Scientific Reports 14 (1) (2024) 6175 doi |
| Identification of new pharmacophore against SARS-CoV-2 spike protein by multi-fold computational and biochemical techniques Scientific Reports 14 (1) (2024) 3590 doi |
| CuO nanoparticles for green synthesis of significant anti-Helicobacter pylori compounds with in silico studies Scientific Reports 14 (1) (2024) 1608 doi |
| Construction of an immune-related risk score signature for gastric cancer based on multi-omics data Scientific Reports 14 (1) (2024) 1422 doi |
| Emerging synthetic strategies and pharmacological insights of 1,3,4-thiadiazole derivatives: a comprehensive review Future Medicinal Chemistry (2024) doi |
| Harnessing molecular hybridization approach to discover novel quinoline EGFR-TK inhibitors for cancer treatment Future Medicinal Chemistry (2024) doi |
| Synthesis and antimicrobial activity of thiophene-based heterocycles derived from thiophene-2-carbohydrazide Future Medicinal Chemistry (2024) doi |
| New pyridopyrimidine derivatives as dual EGFR and CDK4/cyclin D1 inhibitors: synthesis, biological screening and molecular modeling Future Medicinal Chemistry (2024) 1-16 doi |
| Novel terpyridines as Staphylococcus aureus gyrase inhibitors: efficient synthesis and antibacterial assessment via solvent-drop grinding Future Medicinal Chemistry (2024) doi |
| Chitosan–sulfonic acid-catalyzed green synthesis of naphthalene-based azines as potential anticancer agents Future Medicinal Chemistry (2024) doi |
| Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations Journal of Chemical Information and Modeling (2024) doi |
| Combining Data-Driven and Structure-Based Approaches in Designing Dual PARP1-BRD4 Inhibitors for Breast Cancer Treatment Journal of Chemical Information and Modeling (2024) doi |
| A Multi-Angle Approach to Predict Peptide-GPCR Complexes: The N/OFQ-NOP System as a Successful AlphaFold Application Case Study Journal of Chemical Information and Modeling (2024) doi |
| Benchmarking Methods for PROTAC Ternary Complex Structure Prediction Journal of Chemical Information and Modeling (2024) doi |
| Novel Inhibitors of SARS-CoV-2 RNA Identified through Virtual Screening Journal of Chemical Information and Modeling (2024) doi |
| Identification of Potent ADCK3 Inhibitors through Structure-Based Virtual Screening Journal of Chemical Information and Modeling (2024) doi |
| Caspase-Based Fusion Protein Technology: Substrate Cleavability Described by Computational Modeling and Simulation Journal of Chemical Information and Modeling (2024) doi |
| Discovery of Novel Small Molecule Dual Inhibitor Targeting Toll-Like Receptors 7 and 9 Journal of Chemical Information and Modeling (2024) doi |
| FerroLigandDB: A Ferroptosis Ligand Database of Structure–Activity Relations Journal of Chemical Information and Modeling (2024) doi |
| Integrated Anchored Stapling and Hierarchical Dynamics: MSICDA-Driven CREBBP Bromodomain Inhibition Journal of Chemical Information and Modeling (2024) doi |
| Assessment of Nucleobase Protomeric and Tautomeric States in Nucleic Acid Structures for Interaction Analysis and Structure-Based Ligand Design Journal of Chemical Information and Modeling (2024) doi |
| PharmaCore: The Automatic Generation of 3D Structure-Based Pharmacophore Models from Protein/Ligand Complexes Journal of Chemical Information and Modeling (2024) doi |
| Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules Journal of Chemical Information and Modeling (2024) doi |
| Predicting Elimination of Small-Molecule Drug Half-Life in Pharmacokinetics Using Ensemble and Consensus Machine Learning Methods Journal of Chemical Information and Modeling (2024) doi |
| Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network Journal of Chemical Information and Modeling (2024) doi |
| Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence Journal of Chemical Information and Modeling (2024) doi |
| Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning Journal of Chemical Information and Modeling (2024) doi |
| Multiscale In Silico Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase Journal of Chemical Information and Modeling (2024) doi |
| Promiscuity and Quantitative Contribution of UGT2B17 in Drug and Steroid Metabolism Determined by Experimental and Computational Approaches Journal of Chemical Information and Modeling (2024) doi |
| Rhodesain inhibitors on the edge of reversibility-irreversibility Bioorganic Chemistry 153 (2024) 107830 doi |
| Tetrahydrocarbazoles incorporating 5-arylidene-4-thiazolinones as potential antileukemia and antilymphoma targeting tyrosine kinase and tubulin polymerase enzymes: Design, synthesis, structural, biological and molecular docking studies Bioorganic Chemistry 153 (2024) 107817 doi |
| The RIP3 activator C8 regulates the autophagy flux mediated by p62 and promotes the immunogenic form of cell death in human gastric cancer cells Bioorganic Chemistry (2024) 107937 doi |
| Unveiling anti-diabetic potential of new thiazole-sulfonamide derivatives: Design, synthesis, in vitro bio-evaluation targeting DPP-4, α-glucosidase, and α-amylase with in-silico ADMET and docking simulation Bioorganic Chemistry 151 (2024) 107671 doi |
| Design, synthesis, and in silico insights of novel N’-(2-oxoindolin-3-ylidene)piperidine-4-carbohydrazide derivatives as VEGFR-2 inhibitors Bioorganic Chemistry (2024) 107829 doi |
| Synthesis of novel 1,2,3-triazole-tethered N-acyl hydrazones as a new class of carbonic anhydrase II inhibitors: In vitro and in silico potentials Bioorganic Chemistry (2024) 107822 |
| Targeting JNK kinase inhibitors via molecular docking: A promising strategy to address tumorigenesis and drug resistance Bioorganic Chemistry (2024) 107776 doi |
| Synthesis, molecular modeling simulations and anticancer activity of some new Imidazo[2,1-b]thiazole analogues as EGFR/HER2 and DHFR inhibitors Bioorganic Chemistry 150 (2024) 107538 doi |
| Design, synthesis, antineoplastic activity of new pyrazolo[3,4-d]pyrimidine derivatives as dual CDK2/GSK3β kinase inhibitors; molecular docking study, and ADME prediction Bioorganic Chemistry 150 (2024) 107566 doi |
| Design, synthesis and mechanistic studies of novel arylformylhydrazone butylphenyltin complexes as potential anticancer agents Bioorganic Chemistry 149 (2024) 107502 doi |
| Design, synthesis and biological evaluation of novel quinazoline-derived EGFR/HER-2 dual-target inhibitors bearing a heterocyclic-containing tail as potential anti-tumor agents Bioorganic Chemistry (2024) 107686 doi |
| New Smoothened ligands based on the purine scaffold as potential agents for treating pancreatic cancer Bioorganic Chemistry (2024) 107681 doi |
| Development of non-acidic 4-methylbenzenesulfonate-based aldose reductase inhibitors; Design, Synthesis, biological evaluation and in-silicostudies Bioorganic Chemistry (2024) 107666 doi |
| 7-Amino-[1,2,4]triazolo[1,5-a][1,3,5]triazines as CK1δ inhibitors: Exploring substitutions at the 2 and 5-positions Bioorganic Chemistry (2024) 107659 doi |
| Design, synthesis and cytotoxic evaluation of new thieno[2,3-d]pyrimidine analogues as VEGFR-2/AKT dual inhibitors, apoptosis and autophagy inducers Bioorganic Chemistry (2024) 107622 doi |
| Exploring the unexplored chemical space: Rational identification of new Tafenoquine analogs with antimalarial properties Bioorganic Chemistry (2024) 107472 doi |
| Discovery of selective TYK2 inhibitors: Design, synthesis, in vitro and in silico studies of promising hits with triazolopyrimidinone scaffold Bioorganic Chemistry (2024) 107430 doi |
| Design and synthesis of novel JNK inhibitors targeting liver pyruvate kinase for the treatment of non-alcoholic fatty liver disease and hepatocellular carcinoma Bioorganic Chemistry (2024) 107425 doi |
| Discovery of novel quinolin-2-one derivatives as potential GSK-3β inhibitors for treatment of Alzheimer’s disease: Pharmacophore-based design, preliminary SAR, in vitro and in vivo biological evaluation Bioorganic Chemistry 146 (2024) 107324 doi |
| TMV-CP based rational design and discovery of α-Amide phosphate derivatives as anti plant viral agents Bioorganic Chemistry (2024) 107415 doi |
| Discovery of new 2-(3-(naphthalen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole derivatives with potential analgesic and anti-inflammatory activities: In vitro, in vivo and in silico investigations Bioorganic Chemistry (2024) 107372 doi |
| Identification of new 5-(2,6-dichlorophenyl)-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-7-carboxylic acids as p38α MAPK inhibitors: Design, synthesis, antitumor evaluation, molecular docking and in silico studies Bioorganic Chemistry 145 (2024) 107226 doi |
| Design, synthesis, biological evaluation and docking study of some new aryl and heteroaryl thiomannosides as FimH antagonists Bioorganic Chemistry 145 (2024) 107258 doi |
| Identification of novel human CC chemokine receptor 8 (CCR8) antagonists via the synthesis of naphthalene amide and sulfonamide isosteres Bioorganic Chemistry 145 (2024) 107181 doi |
| Discovery of macrocyclic CDK2/4/6 inhibitors with improved potency and DMPK properties through a highly efficient macrocyclic drug design platform Bioorganic Chemistry (2024) 107285 doi |
| New pyranopyrazole based derivatives: Design, synthesis, and biological evaluation as potential topoisomerase II inhibitors, apoptotic inducers, and antiproliferative agents Bioorganic Chemistry 144 (2024) 107158 doi |
| Synthesis and evaluation of novel N1-acylated 5-(4-pyridinyl)indazole derivatives as potent and selective haspin inhibitors Bioorganic Chemistry (2024) 107235 doi |
| Multi-target rational design and synthesis of novel diphenyl-tethered pyrazolopyrimidines targeting EGFR and topoisomerase II with potential DNA intercalation and apoptosis induction Bioorganic Chemistry (2024) 107223 doi |
| The binding selectivity of quercetin and its structure-related polyphenols to human serum albumin using a fluorescent dye cocktail for multiplex drug-site mapping Bioorganic Chemistry (2024) 107184 doi |
| Synthesis, in vitro, and in silico studies of new derivatives of diphenylpiperazine scaffold: A key substructure for MAO inhibition Bioorganic Chemistry 143 (2024) 107011 doi |
| C3-Spirooxindoles: Divergent chemical synthesis and bioactivities (2018–2023) Bioorganic Chemistry 143 (2024) 107091 doi |
| Design of balanced dual-target inhibitors of EGFR and microtubule Bioorganic Chemistry 143 (2024) 107087 doi |
| Design, synthesis, and biological evaluation of novel capsaicin-tacrine hybrids as multi-target agents for the treatment of Alzheimer's disease Bioorganic Chemistry 143 (2024) 107026 doi |
| Synthesis, molecular docking, electrochemical and fluorimetric analysis of new caffeic and cinnamic acid-conjugated hemorphin derivatives designed as potential anticonvulsant and antinociceptive agents Bioorganic Chemistry 143 (2024) 107063 doi |
| Multi-targeting oligopyridiniums: Rational design for biofilm dispersion and bacterial persister eradication Bioorganic Chemistry (2024) 107163 doi |
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| Synthesis and biological evaluation of new nicotinic acid derivatives as potential anti-inflammatory agents with enhanced gastric safety profile Bioorganic Chemistry (2024) 107136 doi |
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| In-silico evaluation of natural alkaloids against the main protease and spike glycoprotein as potential therapeutic agents for SARS-CoV-2 PLOS ONE 19 (1) (2024) e0294769 doi |
| Identification of Potential Inhibitors of Mycobacterium tuberculosis Amidases: An Integrated In Silico and Experimental Study ACS Omega (2024) doi |
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| Formation of Amyloid-Like Conformational States of β-Structured Membrane Proteins on the Example of OMPF Porin from the Yersinia pseudotuberculosis Outer Membrane Biochemistry (Moscow) 89 (6) (2024) 1079-1093 doi |
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| Facile Synthesis of High Molecular Weight Poly(ethylene glycol)-b-poly(amino acid)s by Relay Polymerization Biomacromolecules (2024) doi |
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| Predicting protein retention in ion-exchange chromatography using an open source QSPR workflow Biotechnology Journal 19 (3) (2024) 2300708 doi |
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| Graphormer supervised de novo protein design method and function validation Briefings in Bioinformatics 25 (3) (2024) bbae135 doi |
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| Inactivation induced by pathogenic Cav1.3 L-type Ca2+-channel variants enhances sensitivity for dihydropyridine Ca2+ channel blockers British Journal of Pharmacology n/a (n/a) (2024) doi |
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| Targeting Ras-, Rho-, and Rab-family GTPases via a conserved cryptic pocket Cell (2024) doi |
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| Bioorthogonally activated reactive species for target identification Chem (2024) doi |
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eBioMedicine 102 (2024) doi |
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| Target-Aware Drug Activity Model: A Deep Learning Approach to Virtual HTS Artificial Neural Networks and Machine Learning – ICANN 2024 Springer Nature Switzerland (2024) 73-87 doi |
| In Vitro and In Silico of Cholinesterases Inhibition and In Vitro and In Vivo Anti-Melanoma Activity Investigations of Extracts Obtained from Selected Berberis Species Molecules 29 (5) (2024) doi |
| Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations Molecules 29 (4) (2024) doi |
| Cyclobutanone Inhibitors of Diaminopimelate Desuccinylase (DapE) as Potential New Antibiotics International Journal of Molecular Sciences 25 (2) (2024) doi |
| Protein–Ligand Binding and Structural Modelling Studies of Pheromone-Binding Protein-like Sol g 2.1 from Solenopsis geminata Fire Ant Venom Molecules 29 (5) (2024) doi |
| Metabolite Profiling of Colvillea racemosa via UPLC-ESI-QTOF-MS Analysis in Correlation to the In Vitro Antioxidant and Cytotoxic Potential against A549 Non-Small Cell Lung Cancer Cell Line Plants 13 (7) (2024) doi |
| Modeling the Structures of Ternary Complexes Mediated by Molecular Glues Computational Drug Discovery (2024) 537-559 doi |
| Chemical Synthesis and Structure–Activity Relationship Studies of the Coagulation Factor Xa Inhibitor Tick Anticoagulant Peptide from the Hematophagous Parasite Ornithodoros moubata Biomimetics 9 (8) (2024) doi |
| Challenges and Emerging Problems in CADD Drug Delivery Systems Using Quantum Computing (2024) 407-441 doi |
| Virtual Screening of Peptide Libraries: The Search for Peptide-Based Therapeutics Using Computational Tools International Journal of Molecular Sciences 25 (3) (2024) doi |
| Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules Molecules 29 (6) (2024) doi |
| Comparative Analysis of Cyclization Techniques in Stapled Peptides: Structural Insights into Protein–Protein Interactions in a SARS-CoV-2 Spike RBD/hACE2 Model System International Journal of Molecular Sciences 25 (1) (2024) doi |
| Molecular Modeling and Drug Development Applied Biotechnology and Bioinformatics (2024) 109-137 doi |
| Cambridge Structural Database ( CSD ) – Drug Discovery Through Data Mining & Knowledge-Based Tools Computational Drug Discovery (2024) 419-440 doi |
| Design, Synthesis and Biological Evaluation of Novel Phenyl-Substituted Naphthoic Acid Ethyl Ester Derivatives as Strigolactone Receptor Inhibitor International Journal of Molecular Sciences 25 (7) (2024) doi |
| KCNQ1 p.D446E Variant as a Risk Allele for Arrhythmogenic Phenotypes: Electrophysiological Characterization Reveals a Complex Phenotype Affecting the Slow Delayed Rectifier Potassium Current (IKs) Voltage Dependence by Causing a Hyperpolarizing Shift and a Lack of Response to Protein Kinase A Activation International Journal of Molecular Sciences 25 (2) (2024) doi |
| Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies Biomedicines 12 (1) (2024) doi |
| In Silico Identification of Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro) Pathogens 13 (10) (2024) doi |
| Single Ferritin Nanocages Expressing SARS-CoV-2 Spike Variants to Receptor and Antibodies Vaccines 12 (5) (2024) doi |
| The Truncated Peptide AtPEP1(9–23) Has the Same Function as AtPEP1(1–23) in Inhibiting Primary Root Growth and Triggering of ROS Burst Antioxidants 13 (5) (2024) doi |
| Synergistic Biomedical Potential and Molecular Docking Analyses of Coumarin–Triazole Hybrids as Tyrosinase Inhibitors: Design, Synthesis, In Vitro Profiling, and In Silico Studies Pharmaceuticals 17 (4) (2024) doi |
| The Composition of Triterpene Glycosides in the Sea Cucumber Psolus peronii: Anticancer Activity of the Glycosides against Three Human Breast Cancer Cell Lines and Quantitative Structure–Activity Relationships (QSAR) Marine Drugs 22 (7) (2024) doi |
| Rapid Generation of Murine Bispecific Antibodies Using FAST-IgTM for Preclinical Screening of HER2/CD3 T-Cell Engagers Antibodies 13 (1) (2024) doi |
| Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures Machine Learning and Knowledge Extraction 6 (1) (2024) 642-657 doi |
| Cloud-Native Rendering Platform and GPUs Aid Drug Discovery Computational Drug Discovery (2024) 617-626 doi |
| Cyclodextrins and Amino Acids Enhance Solubility and Tolerability of Retinoic Acid/Tretinoin: Molecular Docking, Physicochemical, Cytotoxicity, Scratch Assay, and Topical Gel Formulations Investigation Pharmaceutics 16 (7) (2024) doi |
| GLA Mutations Suppress Autophagy and Stimulate Lysosome Generation in Fabry Disease Cells 13 (5) (2024) doi |
| Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts Pharmaceuticals 17 (11) (2024) doi |
| Nanostructure Lipid Carrier of Curcumin Co-Delivered with Linalool and Geraniol Monoterpenes as Acetylcholinesterase Inhibitor of Culex pipiens Molecules 29 (1) (2024) doi |
| Reliable EACN Determination for Dead and Live Crude in Microemulsion Systems International Petroleum Technology Conference (2024) D021S059R003 doi |
| Demethyleneberberine Alleviates Pulmonary Fibrosis through Disruption of USP11 Deubiquitinating GREM1 Pharmaceuticals 17 (3) (2024) doi |
| The Role of Grifola frondosa Polysaccharide in Preventing Skeletal Muscle Atrophy in Type 2 Diabetes Mellitus Life 14 (7) (2024) doi |
| Unveiling Novel ERCC1–XPF Complex Inhibitors: Bridging the Gap from In Silico Exploration to Experimental Design International Journal of Molecular Sciences 25 (2) (2024) doi |
| Influence of Two Hexose Transporters on Substrate Affinity and Pathogenicity in Magnaporthe oryzae Microorganisms 12 (4) (2024) doi |
| Bovine ultralong CDR-H3 derived knob paratopes elicit potent TNF-α neutralization and enable the generation of novel adalimumab-based antibody architectures with augmented features (2024) doi |
| A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules Pharmaceuticals 17 (3) (2024) doi |
| In Vitro Cross-Linking MS Reveals SMG1–UPF2–SMG7 Assembly as Molecular Partners within the NMD Surveillance International Journal of Molecular Sciences 25 (6) (2024) doi |
| Benzimidazole-Based Derivatives as Apoptotic Antiproliferative Agents: Design, Synthesis, Docking, and Mechanistic Studies Molecules 29 (2) (2024) doi |
| Two- and Three-Dimensional Molecular Representations in Ligand-Based Approaches Drug Development Supported by Informatics Springer Nature Singapore (2024) 175-186 doi |
| Semaglutide as a Possible Calmodulin Binder: Ligand-Based Computational Analyses and Relevance to Its Associated Reward and Appetitive Behaviour Actions Scientia Pharmaceutica 92 (2) (2024) doi |
| Bio-Guided Assay of Ephedra foeminea Forssk Extracts and Anticancer Activities: In Vivo, In Vitro, and In Silico Evaluations Molecules 29 (1) (2024) doi |
| Discovery of Novel Metalloenzyme Inhibitors Based on Property Characterization: Strategy and Application for HDAC1 Inhibitors Molecules 29 (5) (2024) doi |
| Antibacterial and Antibiofilm Potential of Chlorophyllin Against Streptococcus mutans In Vitro and In Silico Antibiotics 13 (9) (2024) doi |
| Screening of Multitarget Compounds against Acetaminophen Hepatic Toxicity Using In Silico, In Vitro, and In Vivo Approaches Molecules 29 (2) (2024) doi |
| In Silico Analysis of USP7 Inhibitors Based on Building QSAR Models and Fragment Design for Screening Marine Compound Libraries Marine Drugs 22 (1) (2024) doi |
| Asymmetric Monomethine Cyanine Dyes with Hydrophobic Functionalities for Fluorescent Intercalator Displacement Assay Molecules 29 (1) (2024) doi |
| In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches Pharmaceuticals 17 (5) (2024) doi |
| Constituents of Chimaphila japonica and Their Diuretic Activity Molecules 29 (5) (2024) doi |
| Mode of Antibacterial Action of Tomatidine C3-Diastereoisomers Molecules 29 (2) (2024) doi |
| DFT Calculations, Pro-Apoptotic Effects, and Anti-Infective Investigations of Alkaloids Isolated from the Stem Bark Extract of Enantia chlorantha Drugs and Drug Candidates 3 (1) (2024) 291-310 doi |
| Combating Cariogenic Streptococcus mutans Biofilm Formation and Disruption with Coumaric Acid on Dentin Surface Molecules 29 (2) (2024) doi |
| Identification of Novel Antimicrobial Compounds Targeting Mycobacterium tuberculosis S-Adenosyl-L-Homocysteine Hydrolase Using Dual Hierarchical In Silico Structure-Based Drug Screening Molecules 29 (6) (2024) doi |
| Advances in the Application of In Silico ADMET Models – An Industry Perspective Computational Drug Discovery (2024) 495-535 doi |
| Applications of Big Data and AI-Driven Technologies in CADD (Computer-Aided Drug Design) Computational Drug Discovery and Design Springer US (2024) 295-305 doi |
| Effects of Environmental Stresses on Synthesis of 2-Phenylethanol and IAA by Enterobacter sp. CGMCC 5087 Microorganisms 12 (4) (2024) doi |
| Binding Free Energy Calculation Based on the Fragment Molecular Orbital Method and Its Application in Designing Novel SHP-2 Allosteric Inhibitors International Journal of Molecular Sciences 25 (1) (2024) doi |
| A Single-Cell Atlas of the Substantia Nigra Reveals Therapeutic Effects of Icaritin in a Rat Model of Parkinson’s Disease Antioxidants 13 (10) (2024) doi |
| Identification of SARS-CoV-2 Main Protease Inhibitors Using Chemical Similarity Analysis Combined with Machine Learning Pharmaceuticals 17 (2) (2024) doi |
| Formulation Studies with Cyclodextrins for Novel Selenium NSAID Derivatives International Journal of Molecular Sciences 25 (3) (2024) doi |
| Enhancement of Female Rat Fertility via Ethanolic Extract from Nigella sativa L. (Black Cumin) Seeds Assessed via HPLC-ESI-MS/MS and Molecular Docking Molecules 29 (3) (2024) doi |
| Development of Acridone Derivatives: Targeting c-MYC Transcription in Triple-Negative Breast Cancer with Inhibitory Potential Antioxidants 13 (1) (2024) doi |
| In Vivo and In Silico Studies of the Hepatoprotective Activity of Tert-Butylhydroquinone International Journal of Molecular Sciences 25 (1) (2024) doi |
| Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations International Journal of Molecular Sciences 25 (7) (2024) doi |
| The Effect of a Tribulus-Based Formulation in Alleviating Cholinergic System Impairment and Scopolamine-Induced Memory Loss in Zebrafish (Danio rerio): Insights from Molecular Docking and In Vitro/In Vivo Approaches Pharmaceuticals 17 (2) (2024) doi |
| Arnicolide C Suppresses Tumor Progression by Targeting 14-3-3theta in Breast Cancer Pharmaceuticals 17 (2) (2024) doi |
| The Biosynthesis of the Monoterpene Tricyclene in E. coli through the Appropriate Truncation of Plant Transit Peptides Fermentation 10 (3) (2024) doi |
| Revitalizing Cancer Treatment: Exploring the Role of Drug Repurposing Cancers 16 (8) (2024) doi |
| Structural Studies on the Binding Mode of Bisphenols to PPARγ Biomolecules 14 (6) (2024) doi |
| Conformational and Dynamic Characterization of Collagen Mimic Peptides by NMR Spectroscopy Collagen Mimetic Peptides and Their Biophysical Characterization Springer Nature Singapore (2024) 119-140 doi |
| Two distinct modes of action of molecular glues in the plant hormone co-receptor iScience (2024) doi |
| Protection Activity of 1,4-Naphthoquinones in Rotenone-Induced Models of Neurotoxicity Marine Drugs 22 (2) (2024) doi |
| Recent Advances in Practical Quantum Mechanics and M ixed-QM / MM -Driven X-Ray Crystallography and Cryogenic Electron Microscopy ( Cryo-EM ) and Their Impact on Structure-Based Drug Discovery Computational Drug Discovery (2024) 157-182 doi |
| Guanethidine Restores Tetracycline Sensitivity in Multidrug-Resistant Escherichia coli Carrying tetA Gene Antibiotics 13 (10) (2024) doi |
| Recent Advances in the Discovery of SIRT1/2 Inhibitors via Computational Methods: A Perspective Pharmaceuticals 17 (5) (2024) doi |
| Synthesis and Biochemical Evaluation of Ethanoanthracenes and Related Compounds: Antiproliferative and Pro-Apoptotic Effects in Chronic Lymphocytic Leukemia (CLL) Pharmaceuticals 17 (8) (2024) doi |
| Molecular and Functional Characterization of Three General Odorant-Binding Protein 2 Genes in Cydia pomonella (Lepidoptera: Tortricidae) International Journal of Molecular Sciences 25 (3) (2024) doi |
| Utilization of Computational Methods for Rational Development of Nanoemulsions, Polymeric Micelles, and Dendrimers Drug Delivery Systems Drug Delivery Systems Using Quantum Computing (2024) 283-324 doi |
| An In Silico Investigation of the Molecular Interactions between Volatile Anesthetics and Actin Pharmaceuticals 17 (1) (2024) doi |
| Selectivity Studies and Free Energy Calculations of AKT Inhibitors Molecules 29 (6) (2024) doi |
| The Synergistic Effect of Lemongrass Essential Oil and Flometoquin, Flonicamid, and Sulfoxaflor on Bemisia tabaci (Genn.) (Hemiptera: Aleyrodidae): Insights into Toxicity, Biochemical Impact, and Molecular Docking Insects 15 (5) (2024) doi |
| Applications of Molecular Docking Studies in SARS-CoV-2 Targeted Drug Discovery and the Gains Achieved through Molecular Docking Unravelling Molecular Docking IntechOpen (2024) Ch. 0 doi |
| Inhibitors of Immune Checkpoints: Small Molecule- and Peptide-Based Approaches Journal of Personalized Medicine 14 (1) (2024) doi |
| Gollop–Wolfgang Complex Is Associated with a Monoallelic Variation in WNT11 Genes 15 (1) (2024) doi |
| Anti-Alzheimer’s Potency of Rich Phenylethanoid Glycosides Extract from Marrubium vulgare L.: In Vitro and In Silico Studies Pharmaceuticals 17 (10) (2024) doi |
| In Silico Description of the Direct Inhibition Mechanism of Endothelial Lipase by ANGPTL3 International Journal of Molecular Sciences 25 (6) (2024) doi |
| Exploring Ocimum basilicum's Secondary Metabolites: Inhibition and Molecular Docking against Rhynchophorus ferrugineus for Optimal Action Plants 13 (4) (2024) doi |
| In Silico Screening of Multi-Domain Targeted Inhibitors for PTK6: A Strategy Integrating Drug Repurposing and Consensus Docking Pharmaceuticals 17 (1) (2024) doi |
| Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLPro and PLPro) by Molecular Docking and Dynamic Simulation Studies Molecules 29 (5) (2024) doi |
| Discovery of Novel 4-Hydroxyquinazoline Derivatives: In Silico, In Vivo and In Vitro Studies Using Primary PARPi-Resistant Cell Lines Molecules 29 (6) (2024) doi |
| Community Benchmarking Exercises for Docking and Scoring Computational Drug Discovery (2024) 471-494 doi |
| Applications of Molecular Dynamics Simulations in Drug Discovery Computational Drug Discovery and Design Springer US (2024) 127-141 doi |
| Structural Investigations on 2-Amidobenzimidazole Derivatives as New Inhibitors of Protein Kinase CK1 Delta Pharmaceuticals 17 (4) (2024) doi |
| The Generation of ROS by Exposure to Trihalomethanes Promotes the IκBα/NF-κB/p65 Complex Dissociation in Human Lung Fibroblast Biomedicines 12 (10) (2024) doi |
| Discovery of a Novel Chemo-Type for TAAR1 Agonism via Molecular Modeling Molecules 29 (8) (2024) doi |
| Discovery of Pyrano[2,3-c]pyrazole Derivatives as Novel Potential Human Coronavirus Inhibitors: Design, Synthesis, In Silico, In Vitro, and ADME Studies Pharmaceuticals 17 (2) (2024) doi |