2025 to Date
| Computational design of highly signalling-active membrane receptors through solvent-mediated allosteric networks Nature Chemistry (2025) doi |
| Species differences in opsonization and phagocyte recognition of preclinical poly-2-alkyl-2-oxazoline-coated nanoparticles Nature Communications 16 (1) (2025) 2642 doi |
| Knowledge-guided diffusion model for 3D ligand-pharmacophore mapping Nature Communications 16 (1) (2025) 2269 doi |
| Discovery of selective low molecular weight interleukin-36 receptor antagonists by encoded library technologies Nature Communications 16 (1) (2025) 1669 doi |
| Macrocycle-based PROTACs selectively degrade cyclophilin A and inhibit HIV-1 and HCV Nature Communications 16 (1) (2025) 1484 doi |
| Lipoic acid-boronophenylalanine-derived multifunctional vesicles for cancer chemoradiotherapy Nature Communications 16 (1) (2025) 1329 doi |
| Targeting chromosomally unstable tumors with a selective KIF18A inhibitor Nature Communications 16 (1) (2025) 307 doi |
| Characterization and structural analysis of a versatile aromatic prenyltransferase for imidazole-containing diketopiperazines Nature Communications 16 (1) (2025) 144 doi |
| Microbiota-derived succinate promotes enterohaemorrhagic Escherichia coli virulence via lysine succinylation Nature Microbiology (2025) doi |
| Discovery of the 2,3-Dihydrobenzopyrane-4-one as a Potent FTO Inhibitor against Obesity-Related Metabolic Diseases Journal of Medicinal Chemistry (2025) doi |
| Discovery of Potent and Balanced Dual RIPK2 and 3 Inhibitors as a New Strategy for the Treatment of Inflammatory Bowel Diseases Journal of Medicinal Chemistry (2025) doi |
| Discovery of Novel SIK2/3 Inhibitors for the Potential Treatment of MEF2C+ Acute Myeloid Leukemia (AML) Journal of Medicinal Chemistry (2025) doi |
| Discovery of a Pyrazolopyridinone-Based MYC Inhibitor That Selectively Engages Intracellular c-MYC and Disrupts MYC–MAX Heterodimerization Journal of Medicinal Chemistry (2025) doi |
| Design, Synthesis, and Biological Activity of Novel Ornithine Decarboxylase (ODC) Inhibitors Journal of Medicinal Chemistry (2025) doi |
| Structural Optimization of Covalent Inhibitors for Deubiquitinase ChlaDUB1 of Chlamydia trachomatis as Antibiotic Agents Journal of Medicinal Chemistry (2025) doi |
| Discovery of Novel Isoxazole-Based Small-Molecule Toll-Like Receptor 8 Antagonists Journal of Medicinal Chemistry (2025) doi |
| Design, Synthesis, and Biological Evaluation of Novel Orally Available Covalent CDK12/13 Dual Inhibitors for the Treatment of Tumors Journal of Medicinal Chemistry (2025) doi |
| Discovery of Pyrrolopyrazine Carboxamide Derivatives as Potent and Selective FGFR2/3 Inhibitors that Overcome Mutant Resistance Journal of Medicinal Chemistry (2025) doi |
| Discovery of Novel Spirocyclic MAT2A Inhibitors Demonstrating High In Vivo Efficacy in MTAP-Null Xenograft Models Journal of Medicinal Chemistry (2025) doi |
| Discovery of Potent, Highly Selective, and Orally Bioavailable MTA Cooperative PRMT5 Inhibitors with Robust In Vivo Antitumor Activity Journal of Medicinal Chemistry (2025) doi |
| Discovery of 2(1H)-Quinoxalinone Derivatives as Potent and Selective MAT2A Inhibitors for the Treatment of MTAP-Deficient Cancers Journal of Medicinal Chemistry (2025) doi |
| Examining Arginase-1 Trimerization Uncovers a Promising Allosteric Site for Inhibition Journal of Medicinal Chemistry (2025) doi |
| Structure-based design, synthesis and biological evaluation of a novel d-amino acid-containing peptide inhibitor by blocking the RAD51-BRCA2 interaction for the treatment of kidney cancer European Journal of Medicinal Chemistry 287 (2025) 117372 doi |
| Design, synthesis, and biological evaluation of novel and highly potent peptides targeting syntenin European Journal of Medicinal Chemistry (2025) 117446 doi |
| Design, synthesis, and biological evaluation of new tetrahydropyrimidine derivatives as multitarget anti-inflammatory agents European Journal of Medicinal Chemistry Reports 13 (2025) 100259 doi |
| Discovery of 1-phenyl-1,2,3-triazole ureas as dual VEGFR-2/JNK-1 type II kinase inhibitors targeting pancreatic cancer International Journal of Biological Macromolecules 308 (2025) 142372 doi |
| Molecular simulations guiding recombinant mussel protein with enhanced applicable properties for adhesive materials International Journal of Biological Macromolecules 307 (2025) 141988 doi |
| Enhancing catalytic efficiency of two microbial uricases making by directed evolution International Journal of Biological Macromolecules 301 (2025) 140485 doi |
| New mechanistic insights on transferrin synthesis inhibition and release of bound iron mediated by lead loaded ultrafine carbon black International Journal of Biological Macromolecules (2025) 141780 doi |
| Insights into the catalytic mechanism of archaeal peptidoglycan endoisopeptidases from methanogenic phages International Journal of Biological Macromolecules 296 (2025) 139672 doi |
| Key site residues of Cnaphalocrocis medinalis odorant-binding protein 13 CmedOBP13 involved in interacting with rice plant volatiles International Journal of Biological Macromolecules 290 (2025) 139007 doi |
| Structural insights into fungal and human topoisomerase II with implications for in silico antifungal drug design Scientific Reports 15 (1) (2025) 9467 doi |
| Exploring mitochondrial and ferroptotic mechanisms for systemic lupus erythematosus biomarker identification and therapy Scientific Reports 15 (1) (2025) 9140 doi |
| 1, 4-benzodioxan-substituted Thienyl chalcone derivatives as novel reversible inhibitors of human monoamine oxidase B with anti-neuroinflammatory activity Scientific Reports 15 (1) (2025) 8690 doi |
| Receptor mechanism producing a sweet taste from plant aroma compounds Scientific Reports 15 (1) (2025) 6795 doi |
| Molecular mechanism of type ib MET inhibitors and their potential for CNS tumors Scientific Reports 15 (1) (2025) 6926 doi |
| Application of in-silico docking for green electrochemical quantification of prucalopride succinate in pharmaceutical, urine, and milk matrices Scientific Reports 15 (1) (2025) 5895 doi |
| 9-aminominocycline potentiates the efficacy of EIDD-1931 and PF-332 by targeting the papain like protease enzyme of SARS-CoV-2 Scientific Reports 15 (1) (2025) 5671 doi |
| Martini compatible coarse-grained model of polyethylenimine for pulmonary gene delivery Scientific Reports 15 (1) (2025) 4377 doi |
| Development of detection system for lead ions in mixture solutions using UV-Vis measurements with peptide immobilized microbeads Scientific Reports 15 (1) (2025) 3249 doi |
| Evaluation of hesperidin as a potential larvicide against Culex pipiens with computational prediction of its mode of action via molecular docking Scientific Reports 15 (1) (2025) 2677 doi |
| Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders Scientific Reports 15 (1) (2025) 1836 doi |
| Synthesis, in vitro and in-silico evaluation of amide derivatives as prospective antimicrobial and antileishmanial agents Future Medicinal Chemistry (2025) 1-14 doi |
| Integrated Virtual Screening Approach Identifies New CYP19A1 Inhibitors Journal of Chemical Information and Modeling (2025) doi |
| Understanding Conformation Importance in Data-Driven Property Prediction Models Journal of Chemical Information and Modeling (2025) doi |
| OpenMMDL Journal of Chemical Information and Modeling (2025) doi |
| Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study Journal of Chemical Information and Modeling (2025) doi |
| Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations Journal of Chemical Information and Modeling (2025) doi |
| Thermal Titration Molecular Dynamics: The Revenge of the Fragments Journal of Chemical Information and Modeling (2025) doi |
| Rationalizing Predictions of Isoform-Selective Phosphoinositide 3-Kinase Inhibitors Using MolAnchor Analysis Journal of Chemical Information and Modeling (2025) doi |
| Post-Docking Refinement of Peptide or Protein-RNA Complexes Using Thermal Titration Molecular Dynamics (TTMD): A Stability Insight Journal of Chemical Information and Modeling (2025) doi |
| PPDock: Pocket Prediction-Based Protein–Ligand Blind Docking Journal of Chemical Information and Modeling (2025) doi |
| Prediction of Proteolysis-Targeting Chimeras Retention Time Using XGBoost Model Incorporated with Chromatographic Conditions Journal of Chemical Information and Modeling (2025) doi |
| CovCysPredictor: Predicting Selective Covalently Modifiable Cysteines Using Protein Structure and Interpretable Machine Learning Journal of Chemical Information and Modeling (2025) doi |
| In silico screening and synthesis of stable tilmicosin-hydrazone derivatives as potential DNA disruptors towards Staphylococcus aureus Bioorganic Chemistry (2025) 108336 doi |
| Molecular simulations guided drugs repurposing to inhibit human GPx1 enzyme for cancer therapy Bioorganic Chemistry (2025) 108279 doi |
| Dimethylallylated stilbenoids by chemo-selective prenyltransferases and their α-glucosidase inhibitory effects Bioorganic Chemistry (2025) 108261 doi |
| From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4 Journal of Computer-Aided Molecular Design 39 (1) (2025) 12 doi |
| Quinoline ATP Synthase Inhibitors with Activity Against Multidrug Resistant Acinetobacter baumannii and Pseudomonas aeruginosa ChemMedChem n/a (n/a) (2025) e202400952 doi |
| Exploring cotton plant compounds for novel treatments against brain-eating Naegleria fowleri: An In-silico approach PLOS ONE 20 (2) (2025) e0319032 doi |
| Molecular dynamics simulation based prediction of T-cell epitopes for the production of effector molecules for liver cancer immunotherapy PLOS ONE 20 (1) (2025) e0309049 doi |
| Development and comparison of single FLT3-inhibitors to dual FLT3/TAF1-inhibitors as an anti-leukemic approach PLOS ONE 20 (3) (2025) e0320443 doi |
| In Silico Functional Annotation and Structural Characterization of Hypothetical Proteins in Bacillus paralicheniformis and Bacillus subtilis Isolated from Honey ACS Omega (2025) doi |
| Uncovering the Binding Mechanism of Mutated Omicron Variants via Computational Strategies ACS Omega (2025) doi |
| Biginelli dihydropyrimidines and their acetylated derivatives as L-/T-type calcium channel blockers: Synthesis, enantioseparation, and molecular modeling studies Archiv der Pharmazie 358 (3) (2025) e2400584 doi |
| Pyrazole-pyridine-carbohydrazone hybrids as promising antioxidants: synthesis, characterization, DFT, ADME, and molecular docking studies on cyclooxygenase-2 Journal of Molecular Structure 1337 (2025) 142201 doi |
| Synthesis, spectroscopic, characterization, X-ray single crystal, DNA interaction, DFT and molecular docking studies of a new Schiff base ligand derived from 1-((2-hydroxy-2-phenylethylimino)methyl)naphthalen-2-ol, and some transition metal; Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Pd(II) complexes Journal of Molecular Structure 1330 (2025) 141511 doi |
| Pyrazolopyrimidine fused Thiazolidinone Hybrids as CDK2 Inhibitors: Insights from Pharmacophore Modeling, Docking, DFT and Molecular Dynamics Simulations Journal of Molecular Structure (2025) 142009 doi |
| Streptonaps A-C, three naphthalenones from a deep-soil derived Streptomyces netropsis GZWMJZ-1323, and their cytotoxicity Journal of Molecular Structure (2025) 141803 doi |
| Synthesis, molecular modeling, DFT studies, and enantioseparation of tetrahydro-4H-chromene derivatives with calcium channel blocking activity Journal of Molecular Structure (2025) 141457 doi |
| Virtual screening and binding mechanism of allosteric inhibitors based on SHP2E76A Journal of Molecular Structure (2025) 141429 doi |
| Efficiency of QM/MM optimization and fragment molecular orbital calculations for investigating interactions between zinc metalloprotease and its inhibitors Journal of Molecular Graphics and Modelling (2025) 108977 doi |
| In Silico and Experimental Evidence for the Stabilization of rhEPO by Glycine, Glutamic Acid and Lysine AAPS PharmSciTech 26 (1) (2025) 21 doi |
| Supramolecular Combination Chemotherapy: Directly Inducing Immunogenic Cell Death To Inhibit Tumor Metastasis via Host–Guest Interactions ACS Applied Materials & Interfaces (2025) doi |
| Stereo- and Regioselective Metabolism of the Omeprazole Enantiomers by CYP2C19: Insights from Binding Free Energy and QM/MM Calculations in a Curtin–Hammett Framework ACS Catalysis (2025) 3284-3294 doi |
| Discovery of Dual ROCK1/2 Inhibitors from Nocardiopsis sp. under Metal Stress ACS Chemical Biology (2025) doi |
| Chemoproteomic Profiling of Clickable Fumarate Probes for Target Identification and Mechanism of Action Studies ACS Chemical Biology (2025) doi |
| Exploring the Potential of Indole-3-acetic Acid Arylhydrazone Hybrids for Parkinson’s Disease Treatment: A Comprehensive Evaluation of Neuroprotective, MAOB Inhibitory, and Antioxidant Properties ACS Chemical Neuroscience (2025) doi |
| Monoamine Oxidase Inhibitors Present in Tobacco Modulate Dopamine Balance Via the Dopamine Transporter ACS Chemical Neuroscience (2025) doi |
| Differential Effects of Aβ Peptides on the Plasmin-Dependent Degradation of ApoE3 and ApoE4 ACS Chemical Neuroscience (2025) doi |
| Quantum Mechanics-Based Ranking of Predicted Proteolysis Targeting Chimeras-Mediated Ternary Complexes ACS Medicinal Chemistry Letters (2025) doi |
| Novel Cyclohexyl Amido Acid Antagonists of Lysophosphatidic Acid Type 1 Receptor for the Treatment of Pulmonary Fibrosis ACS Medicinal Chemistry Letters (2025) doi |
| A High-Throughput Cell-Free Enzyme Screening System Using Redox-Responsive Hydrogel Beads as Artificial Compartments ACS Synthetic Biology (2025) doi |
| HACD2 Promotes Pancreatic Cancer Progression by Enhancing PKM2 Dissociation From PRKN in a Dehydratase-Independent Manner Advanced Science n/a (n/a) (2025) 2407942 doi |
| Toluene Toxicity in the Brain: From Cellular Targets to Molecular Mechanisms Annual Review of Pharmacology and Toxicology 65 (Volume 65, 2025) (2025) 487-506 doi |
| “Insights in the RSV L polymerase function and structure” Antiviral Research (2025) 106148 doi |
| Targeted Colon Cancer and Chemotherapeutic Through Metal Glycoconjugates: Design, Synthesis, Molecular Docking, and DFT Investigations Applied Organometallic Chemistry 39 (3) (2025) e70000 doi |
| Versatile New Lanthanide Complexes Containing Organic Ligand Derived From Vitamin B6 as Potential Tyrosinase Inhibitors: Synthesis, Characterizations, and Structure Activity Investigations Applied Organometallic Chemistry 39 (3) (2025) e70024 doi |
| New Mononuclear Metal Complexes Based on 3-Acetyl-4-Hydroxy Coumarin as Potential Antitumor Agents: Full Structural Elucidation, Theoretical Calculations, and Biological Activity Studies Applied Organometallic Chemistry 39 (1) (2025) e7924 doi |
| Design, synthesis of N-thianyl indole acetamide derivatives as potential plant growth regulator Arabian Journal of Chemistry 18 (1) (2025) 106082 doi |
| Hybrid approach for drug-target interaction predictions in ischemic stroke models Artificial Intelligence in Medicine 161 (2025) 103067 doi |
| Identification of Epinastine as CD96/PVR inhibitor for cancer immunotherapy BMC Biology 23 (1) (2025) 27 doi |
| Novel 5,6-dichlorobenzimidazole derivatives as dual BRAFWT and BRAFV600E inhibitors: design, synthesis, anti-cancer activity and molecular dynamics simulations BMC Chemistry 19 (1) (2025) 45 doi |
| Efficacy and Molecular Docking Study of Main Constituents of Murraya paniculata Biomass Extract Against Helicobacter pylori BioResources 20 (2) (2025) 3299-3314 doi |
| Eupalinolide B alleviates corticosterone-induced PC12 cell injury and improves depression-like behaviors in CUMS rats by regulating the GSK-3β/β-catenin pathway Biochemical Pharmacology 235 (2025) 116831 doi |
| Novel dog hepatic cytochrome P450 3A293 oxidizes endogenous testosterone and estradiol Biochemical Pharmacology (2025) 116846 doi |
| Berberine-loaded albumin nanoparticles alleviate liver damage in rats by modulating mitochondrial biogenesis and mitochondria-endoplasmic reticulum interactions Biochemical and Biophysical Research Communications (2025) 151555 doi |
| Molecular Dynamics Simulation Reveals Structural Insights into Isozyme Selectivity of Carbonic Anhydrase XII Inhibitors in Hypoxic Tumor Microenvironment Biochemical and Biophysical Research Communications (2025) 151471 doi |
| Structural, functional, and regulatory evaluation of a cysteine post-translationally modified Gcn5-related N-acetyltransferase Biochemical and Biophysical Research Communications (2025) 151299 doi |
| Unraveling the Binding Mode of TSC2–Rheb through Protein Docking and Simulations Biochemistry (2025) doi |
| Indole phytochemical camalexin as a promising scaffold for AcrB efflux pump inhibitors against Escherichia coli Biomedicine & Pharmacotherapy 182 (2025) 117779 doi |
| Integrated computational and biosensor-based strategies for the discovery of allosteric SMYD3 ligands using diperodon as a starting point Bioorganic & Medicinal Chemistry (2025) 118134 doi |
| Fatty acid conjugated BimBH3 analogues with d‑amino acid substitution as PTPN1 inhibitors with enhanced activity, biostability and orally available potency for the treatment of diabetes Bioorganic & Medicinal Chemistry (2025) 118107 doi |
| Derivatization of ophiobolin A and cytotoxicity toward breast and glioblastoma cancer stem cells: Varying the ketone and unsaturated aldehyde moieties Bioorganic & Medicinal Chemistry Letters (2025) 130112 doi |
| Disrupted target binding with acryloyl group as potential Bcr-Abl/C-Src dual kinase inhibitor optimization strategies with maintained antitumor activity Bioorganic & Medicinal Chemistry Letters (2025) 130105 doi |
| Modulating the pH-activity profile of the glucose isomerase from Thermotoga marimita by introducing positively and negatively charged residues Biophysical Chemistry 318 (2025) 107382 doi |
| BPS2025 Biophysical Journal 124 (3) (2025) 66a doi |
| Ai-assisted identification of a novel Orthopoxvirus inhibitor targeting F13 Biosafety and Health (2025) doi |
| Evaluating the impact of CRBN mutations on response to immunomodulatory drugs and novel CRBN-binding agents in myeloma Blood (2025) blood.2024025861 doi |
| Pioneering study of Egyptian Neem and Jojoba extracts with molecular docking combat hospital multidrug resistant bacteria Brazilian Journal of Microbiology (2025) doi |
| A novel peptide targeting CCR7 inhibits tumor cell lymph node metastasis Cancer Immunology, Immunotherapy 74 (5) (2025) 153 doi |
| Chidamide functions as a VISTA/PSGL-1 blocker for cancer immunotherapy Cancer Immunology, Immunotherapy 74 (3) (2025) 104 doi |
| Antibiotic target discovery by integrated phenotypic and activity-based profiling of electrophilic fragments Cell Chemical Biology (2025) doi |
| Developing novel Lin28 inhibitors by computer aided drug design Cell Death Discovery 11 (1) (2025) 5 doi |
| The intestinal fungus Aspergillus tubingensis promotes polycystic ovary syndrome through a secondary metabolite Cell Host & Microbe 33 (1) (2025) 119-136.e11 doi |
| KRASG12D-driven pentose phosphate pathway remodeling imparts a targetable vulnerability synergizing with MRTX1133 for durable remissions in PDAC Cell Reports Medicine 6 (2) (2025) doi |
| Inhibition of N6-methyladenosine methylation of ASC by berberine ameliorates pyroptosis of renal tubular epithelial cells in acute kidney injury Cellular Signalling (2025) 111732 doi |
| Study on the Asymmetric Synthesis of Chiral 3,3,3-Trifluoro-2-Hydroxypropanoic Acids by Lactate Dehydrogenase ChemBioChem n/a (n/a) (2025) 2500047 doi |
| Unveiling the Architecture of Human Fibrinogen: A Full-length Structural Model ChemBioChem n/a (n/a) (2025) e202400425 doi |
| Discriminating High from Low Energy Conformers of Druglike Molecules: An Assessment of Machine Learning Potentials and Quantum Chemical Methods ChemPhysChem n/a (n/a) (2025) e202400992 doi |
| Synthesis of New Thiazole-Pyrazole Analogues: Molecular Modelling, Antiproliferative/Antiviral Activities, and ADME Studies Chemical Biology & Drug Design 105 (3) (2025) e70090 doi |
| Exploring phytoconstituent for confronting the symptoms of polycystic ovarian syndrome: molecular dynamics simulation, quantum studies, free energy calculations and network analysis approaches Chemical Physics Impact 10 (2025) 100787 doi |
| Pharmacophore-based approach for the identification of prospective UDP-2,3-diacylglucosamine hydrolase (LpxH) inhibitor from natural product database against Salmonella Typhi Chemical Physics Impact (2025) 100824 doi |
| Predicting human olfactory perception by odorant structure and receptor activation profile Chemical Senses (2025) bjaf002 doi |
| Design, Synthesis, and Evaluation of 7-Vinylcoumarin Derivatives as Agrochemicals: Biological Activities and Molecular Docking Insights Chemistry & Biodiversity n/a (n/a) (2025) e202403118 doi |
| TiO2 Nanoparticles Catalyzed Synthesis, Pharmacological Evaluation, and Molecular Docking Studies of New Pyrido[2,3-d]Pyrimidine Derivatives as CDK1 Inhibitors Chemistry Africa (2025) doi |
| “Isolation and Characterization of Steroidal Alkaloids from Sarcococca Saligna, Their Antinociceptive, Anti-Inflammatory, and Gastroprotective Effect in Animal's Model” ChemistrySelect 10 (13) (2025) e202404600 doi |
| Virtual Screening and Molecular Simulation Uncover Potent Traditional Chinese Medicine Small Molecules Against SARS-CoV-2 Mpro ChemistrySelect 10 (12) (2025) e202405037 doi |
| Enantioselective OTUD7B fragment discovery through chemoproteomics screening and high-throughput optimisation Communications Chemistry 8 (1) (2025) 12 doi |
| atomes: Analysis, visualization, edition and post-processing of 3D atomic scale models Computational Materials Science 253 (2025) 113805 doi |
| Structural determinants of IgG1-FcγRIIIa interaction: a comprehensive computational study Computational and Structural Biotechnology Reports (2025) 100034 doi |
| Imine Derivatives of Hydrochlorothiazide Bear Potential Diuretic Activity in in-vivo Experimental Model by Targeting Renal Outer Medullary Potassium Channel Current Medicinal Chemistry (2025) doi |
| Bioinformatics study and cytotoxicity of several curcumin analogues in ovarian cancer Current Research in Toxicology (2025) 100230 doi |
| Li Qi Huo Xue Di Wan Attenuates Cardiac and Lung Injury in Mice Exposed to Hypoxia Through Suppression of Apoptosis Current Traditional Medicine 11 (2025) 1-14 doi |
| Exploring the binding potential of natural compounds to carbonic anhydrase of cyanobacteria through computer-based simulations Discover Applied Sciences 7 (3) (2025) 206 doi |
| Performance evaluation of cationic cellulose for anionic dyes adsorption from real wastewater and docking studies Discover Chemistry 2 (1) (2025) 38 doi |
| Insilico, network pharmacology and neural network studies on Sida acuta Burm f.- based phytochemicals targeting NADH-ubiquinone oxidoreductase Discover Pharmaceutical Sciences 1 (1) (2025) 3 doi |
| Exploring Hornstedtia scyphifera: an extensive multimethod phytochemical investigation reveals the chemical composition and bioactive potential Discover Plants 2 (1) (2025) 6 doi |
| Novel 3-Substituted-2H-Chromene Scaffold Based Fluorinated Hydrophobic Fragment as In-Vitro Antiproliferative Agents and Apoptosis Inducers Targeting Both VEGFR-2/BRAFV600E and h-DHFR With Molecular Docking Simulation Drug Development Research 86 (2) (2025) e70085 doi |
| Design, Synthesis and Molecular Docking of New Thieno[2,3‑d]Pyrimidin-4-One Derivatives as Dual EGFR and FGFR Inhibitors Drug Development Research 86 (1) (2025) e70061 doi |
| Computational approaches for the identification of novel metal-binding pharmacophores: advances and challenges Drug Discovery Today (2025) 104293 doi |
| Exploring the in vitro anti-diabetic potential and in silico studies of 2, 3 and 2, 6-dichloroIndolinone Drug Target Insights 19 (1) (2025) 11-17 doi |
| Novel amyloid-β oligomer-targeted fluorescent probes Dyes and Pigments (2025) 112680 doi |
| New Approach Methodologies (NAMs) to assess killer whale (Orcinus orca) estrogen receptor alpha (ERα) transactivation potencies by DDTs and their risks Ecotoxicology and Environmental Safety 291 (2025) 117761 doi |
| Mechanisms Underlying the Size-Dependent Neurotoxicity of Polystyrene Nanoplastics in Zebrafish Environmental Science & Technology (2025) doi |
| Assessing Impact of Hinge Flexibility on Predicted Second Osmotic Virial Coefficients European Journal of Pharmaceutical Sciences (2025) 107064 doi |
| Combining in vitro, in vivo, and in silico approaches to evaluate the effect of serotonergic-based topical therapies on mild to moderate psoriasis European Journal of Pharmaceutical Sciences 206 (2025) 107013 doi |
| The latest progress in assay development in leishmaniasis drug discovery: a review of the available papers on PubMed from the past year Expert Opinion on Drug Discovery (2025) 1-16 doi |
| Antiproliferative trichothecene derivatives from an endophytic fungus fusarium equiseti Z8 Fitoterapia 182 (2025) 106476 doi |
| Chemical constituents and their anti-ferroptosis activities of Ajuga bracteosa Fitoterapia (2025) 106444 doi |
| Metabolic differences and potential action mechanisms of core antioxidant substances of Gastrodia elata in Guizhou Province, China by untargeted metabolomics and network pharmacology Food Bioscience 65 (2025) 106143 doi |
| Exploring the dietary impacts and potential metabolic mechanisms of astaxanthin in common carp (Cyprinus carpio) Food Chemistry 465 (2025) 142069 doi |
| The Phenolic Signature of Fruits and Leaves Modulates TRPV1 and TRPA1 Transient Receptor Potential Channels: A Metabolomics, In Vitro, and In Silico Study Food Science & Nutrition 13 (4) (2025) e70075 doi |
| Heating Differentiates Pecan Allergen Stability: Car i 4 Is More Heat Labile Than Car i 1 and Car i 2 Food Science & Nutrition 13 (2) (2025) e4747 doi |
| Elaidic acid induces testicular oxidative stress, inflammation, Wnt/β-catenin elevation and abnormalities in steroidogenesis, spermatogenesis and histo-architecture in Sprague Dawley rats Food and Chemical Toxicology (2025) 115365 doi |
| Inhibition of carbohydrate digestive enzymes by a complementary essential oil blend: in silico and mixture design approaches Frontiers in Pharmacology 16 (2025) doi |
| Discovery of highly potent and novel LSD1 inhibitors for the treatment of acute myeloid leukemia: structure-based virtual screening, molecular dynamics simulation, and biological evaluation Frontiers in Pharmacology 16 (2025) doi |
| Prediction of potential drug targets and key inhibitors (ZINC67974679, ZINC67982856, and ZINC05668040) against Rickettsia felis using integrated computational approaches Frontiers in Veterinary Science 11 (2025) doi |
| Drug repurposing of argatroban, glimepiride and ranolazine shows anti-SARS-CoV-2 activity via diverse mechanisms Heliyon (2025) e41894 doi |
| Discovery of novel EGFR and BRAF inhibitors by machine learning approach Intelligent Oncology 1 (1) (2025) 7-16 doi |
| Galloflavin mitigates acute kidney injury by suppressing LDHA-dependent macrophage glycolysis International Immunopharmacology 150 (2025) 114265 doi |
| HETEROCYCLIC CATHINONES AS POTENTIAL SCHIZOPHRENIA THERAPEUTICS International Journal of Neuropsychopharmacology 28 (Supplement_1) (2025) i176-i177 doi |
| Biophysical Characterization of the Interaction Between Neuropilin-1 b1 Domain and an N93P Peptide from Human T-Cell Leukemia Virus Type 1 Envelope Glycoprotein Surface Unit International Journal of Peptide Research and Therapeutics 31 (3) (2025) 45 doi |
| Supramolecular delivery systems for polyphenols: A green approach to predict in vivo permeability through an in vitro setup International Journal of Pharmaceutics (2025) 125170 doi |
| Mechanistic Insights into the Membrane Permeabilization Activity of Antimicrobial Prenylated Isoflavonoids: A Comparative Study of Glabridin, Wighteone, and Lupiwighteone Journal of Agricultural and Food Chemistry (2025) doi |
| The Hoverfly Attracting Property of a Methyl Salicylate-Containing (E)-β-Farnesene Analog (3e) and Potential Mechanism by Mediating the EcorOBP15 and EcorOR3 Journal of Agricultural and Food Chemistry (2025) doi |
| Identification of novel biallelic mutations in CFAP53 associated with fetal situs inversus totalis and literature review Journal of Applied Genetics (2025) doi |
| Integration of QSAR models with high throughput screening to accelerate the development of polishing chromatography unit operations Journal of Chromatography A 1747 (2025) 465818 doi |
| Novel GC MS/MS method for bioanalysis of pyrroloquinoline quinone, a potential cognitive enhancer in mice brains Journal of Chromatography B (2025) 124559 doi |
| Synthesis, structural, equilibrium, anticancer, DNA binding, and computational investigation of binary and ternary palladium(II) complexes based on N-(2-hydroxyethyl)ethylenediamine Journal of Coordination Chemistry (2025) 1-22 doi |
| Investigation of Moxifloxacin-loaded terpenes enriched cationic cerosomes (TECs) as an adjunct pulmonary therapy for COVID-19: in-silico study; D-optimal optimization; aerodynamic simulation assessment and cytotoxic evaluation Journal of Drug Delivery Science and Technology (2025) 106683 doi |
| Design and synthesis of novel HDAC6 inhibitor dimer as HDAC6 degrader for cancer treatment by palladium catalysed dimerisation Journal of Enzyme Inhibition and Medicinal Chemistry 40 (1) (2025) 2468355 doi |
| Discovery of a novel PLK1 inhibitor with high inhibitory potency using a combined virtual screening strategy Journal of Enzyme Inhibition and Medicinal Chemistry 40 (1) (2025) 2467798 doi |
| Impact of Monascus purpureus nano-biomass pigment-rich powder on noodle quality Journal of Food Measurement and Characterization (2025) doi |
| Arabic gum-nitroso-hemoglobin as natural antimicrobial conjugates for enhanced preservability of minced beef subjected to freeze–thaw process: evidence from HS-SPME/GC–MS, LF-NMR, and docking analysis Journal of Food Measurement and Characterization (2025) doi |
| Effect of red rice nano-flour of Monascus purpureus on the nutritional and cooking parameters of dried noodles at different drying temperatures Journal of Food Science and Technology (2025) doi |
| Identification of novel natural inhibitors of Mycobacterium tuberculosis DNA-directed RNA polymerase via extensive computational screening and MMGBSA Journal of Molecular Liquids (2025) 127360 doi |
| Cocrystallization of 5-FU and novel sulfathiazole Schiff bases: Synthesis, theoretical and experimental anticancer evaluation against MCF-7 and SW-480 cancer cell lines Journal of Molecular Liquids 420 (2025) 126850 doi |
| Niacin Ester Derivative of Brefeldin A as a Potential Dual-Target Arf1/BMX Inhibitor for Bladder Cancer Journal of Natural Products (2025) doi |
| Stereoanalysis of the Antiparasitic Natural Product Callunene and Its Synthetic Intermediates Journal of Natural Products (2025) doi |
| Aculeapyridones A-Q, Pyranopyridone Alkaloids with Protective Effects against Acetaminophen-Induced Acute Liver Injury Discovered from a Coculture of Aspergillus aculeatinus WHUF0198 and a Penicillium sp Journal of Natural Products (2025) doi |
| Screening, Discovery, and Optimization of the Natural Antitubercular Chlorflavonin from a Marine-Derived Fungal Library Journal of Natural Products (2025) doi |
| Prioritization of potential drug targets for diabetic kidney disease using integrative omics data mining and causal inference Journal of Pharmaceutical Analysis (2025) 101265 doi |
| Uncovering the covalent inhibitors of SARS-CoV-2 Mpro in Tibetan edible herb Rhodiola crenulata and their synergistic anti-Mpro mechanism Journal of Pharmaceutical Analysis (2025) 101224 doi |
| Calothrixin B by docking JAK2 is a potential therapeutic inhibitor for pancreatic ductal adenocarcinoma Journal of Pharmacy and Pharmacology (2025) rgae149 doi |
| S-Adenosyl-l-methionine-dependent cinnamic acid carboxyl methyltransferase from the basidiomycete Tricholoma matsutake, which has low identity but similar overall structure to plant SABATH-family enzymes Journal of Wood Science 71 (1) (2025) 11 doi |
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