2025 to Date
| The RAD52 double-ring remodels replication forks restricting fork reversal Nature (2025) doi |
| Cholesterol-targeting Wnt–β-catenin signaling inhibitors for colorectal cancer Nature Chemical Biology (2025) doi |
| Computational design of highly signalling-active membrane receptors through solvent-mediated allosteric networks Nature Chemistry (2025) doi |
| Distinct oligomeric assemblies of STING induced by non-nucleotide agonists Nature Communications 16 (1) (2025) 3440 doi |
| Targeting vascular adhesion protein-1 and myeloperoxidase with a dual inhibitor SNT-8370 in preclinical models of inflammatory disease Nature Communications 16 (1) (2025) 3430 doi |
| Tip60 HAT activators as therapeutic modulators for Alzheimer’s disease Nature Communications 16 (1) (2025) 3347 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 |
| Structure-Guided Design of Pyrazolopyrimidinones as Highly Potent and Selective Allosteric SHP2 Inhibitors Journal of Medicinal Chemistry (2025) doi |
| Discovery of Naphthyridinone Derivatives as Selective and Potent PKMYT1 Inhibitors with Antitumor Efficacy Journal of Medicinal Chemistry (2025) doi |
| Fentanyl–Antibody Interaction as a Novel Strategy against Opiates and Opioids Abuse Journal of Medicinal Chemistry (2025) doi |
| Carboxylesterase-Triggered Theranostic Agent: Advancing Near-Infrared Imaging and Therapeutic Efficacy in Hepatocellular Carcinoma Journal of Medicinal Chemistry (2025) doi |
| From N-0385 to N-0920: Unveiling a Host-Directed Protease Inhibitor with Picomolar Antiviral Efficacy against Prevalent SARS-CoV-2 Variants Journal of Medicinal Chemistry (2025) doi |
| Real Way to Target Gram-Negative Pathogens: Discovery of a Novel Helicobacter pylori Antibiotic Class Journal of Medicinal Chemistry (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 |
| HuMSCs-derived exosomal YBX1 participates in oxidative damage repair in granulosa cells by stabilizing COX5B mRNA in an m5C-dependent manner International Journal of Biological Macromolecules (2025) 143288 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 |
| Unraveling the molecular drivers of antibacterial prenylated (iso)flavonoids and chalcones against Streptococcus mutans Scientific Reports 15 (1) (2025) 14776 doi |
| Exploring the anti-inflammatory activity of fupenzic acid using network pharmacology and experimental validation Scientific Reports 15 (1) (2025) 14294 doi |
| Computer aided study on cyclic tetrapeptide based ligands as potential inhibitors of Proplasmepsin IV Scientific Reports 15 (1) (2025) 13865 doi |
| Design, spectroscopic analysis, DFT calculations, adsorption evaluation, molecular docking, comprehensive in silico and in vitro bioactivity studies of thiocarbohydrazide grafted dialdehyde cellulose nanobiosorbent Scientific Reports 15 (1) (2025) 13319 doi |
| Chemical profile, virtual screening, and virulence-inhibiting properties of Sphagneticola trilobata L. essential oils against Pseudomonas aeruginosa Scientific Reports 15 (1) (2025) 11964 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 |
| Combined In Vitro and In Silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity Journal of Chemical Information and Modeling (2025) doi |
| QM/MM Study of the Metabolic Oxidation of 6′,7′-Dihydroxybergamottin Catalyzed by Human CYP3A4: Preferential Formation of the γ-Ketoenal Product in Mechanism-Based Inactivation Journal of Chemical Information and Modeling (2025) 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 the antimicrobial and antibiofilm potency of four essential oils against selected human pathogens using in vitro and in silico approaches PLOS ONE 20 (4) (2025) e0315663 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 |
| Exploring cotton plant compounds for novel treatments against brain-eating Naegleria fowleri: An In-silico approach PLOS ONE 20 (2) (2025) e0319032 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 |
| Computational Insight into the Intercalating Properties of Cryptolepine ACS Omega (2025) 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 |
| Expanding the “Terpenome”: Diterpene Synthases Accept GGPP-Ether Substrates ACS Catalysis (2025) 6796-6811 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 |
| Synthesis of Marine-Inspired Multifaceted DNA Damaging Spirooxindoles Combating NSCLC and Associated Bacterial Infection ACS Medicinal Chemistry Letters (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 |
| Discovery of SARS-CoV-2 Nsp14-Methyltransferase (MTase) Inhibitors by Harnessing Scaffold-Centric Exploration of the Ultra Large Chemical Space ACS Pharmacology & Translational Science (2025) doi |
| A High-Throughput Cell-Free Enzyme Screening System Using Redox-Responsive Hydrogel Beads as Artificial Compartments ACS Synthetic Biology (2025) doi |
| Biotransformation of quercetin by Bacillus subtilis and anticancer activity evaluation: in vitro and in Silico AMB Express 15 (1) (2025) 58 doi |
| Screening Natural Cholesterol Analogs to Assemble Self-Adjuvant Lipid Nanoparticles for Antigens Tagging Guided Therapeutic Tumor Vaccine Advanced Materials n/a (n/a) (2025) 2419182 doi |
| Targeting Senescence with Apigenin Improves Chemotherapeutic Efficacy and Ameliorates Age-Related Conditions in Mice Advanced Science n/a (n/a) (2025) 2412950 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 |
| Sensitive amperometric immunosensor for pathogen antigen based on MoS2@AuNPs assembling dual-peptide as bioprobes with significant dual signal amplification Analytica Chimica Acta 1355 (2025) 344015 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 |
| Spectrum of cefepime-taniborbactam coverage against 190 β-lactamases defined in engineered isogenic Escherichia coli strains Antimicrobial Agents and Chemotherapy 0 (0) (2025) e01699-24 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 |
| 4-(1-Methylamino)ethylidene-1,5-disubstituted pyrrolidine-2,3-diones: synthesis, anti-inflammatory effect and in silico approaches Beilstein Journal of Organic Chemistry 21 (2025) 817-829 doi |
| Interrogation of Structure–Activity Relationships in Charge Variants of Therapeutic IgG2s Enabled by Free-Flow Isoelectric Focusing Fractionation BioDrugs (2025) 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 |
| A novel insecticide cybenzoxasulfyl potently binds to vesicular acetylcholine transporter and disrupts the storage and release of acetylcholine in insects Biochemical and Biophysical Research Communications (2025) 151792 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 |
| Unveiling the in vitro activity of extracted Euphorbia trigona via Supercritical Fluid Extraction against pathogenic yeasts, obesity, cancer, and its wound healing properties Bioresources and Bioprocessing 12 (1) (2025) 28 doi |
| Ai-assisted identification of a novel Orthopoxvirus inhibitor targeting F13 Biosafety and Health (2025) doi |
| Different Suppressive Effects of Canthaxanthin and Fucoxanthin on Cellular Responses of Human Dermal Fibroblasts to Ultraviolet A Irradiation Bioscience, Biotechnology, and Biochemistry (2025) zbaf056 doi |
| Unveiling the Potential Biochemical Effects of Selected Heterocyclic compounds as Human Type-A γ-aminobutyric acid (GABA A) Modulator: An Insilico Approach Biotechnology Reports (2025) e00894 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 |
| Small-Molecule Inhibitors of Transcription Factor PU.1 for the Treatment of Acute T Cell Lymphoblastic Leukemia and Organ Fibrosis CCS Chemistry 0 (0) (2025) 1-22 doi |
| Evolution of computational techniques against various KRAS mutants in search for therapeutic drugs: a review article Cancer Chemotherapy and Pharmacology 95 (1) (2025) 52 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 |
| Inhibition of Rho GEFs attenuates pulmonary fibrosis through suppressing myofibroblast activation and reprogramming profibrotic macrophages Cell Death & Disease 16 (1) (2025) 278 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 |
| Cross-level technologies for exploring nanoplastics to amplify cadmium immunotoxicity: Endpoint identification and kinetic model construction Chemical Engineering Journal 511 (2025) 162087 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 |
| Guanylhydrazone and semicarbazone derivatives as potential prototypes for the design of cholinesterase inhibitors against Alzheimer's disease: biological evaluation and molecular modeling studies Chemico-Biological Interactions (2025) 111515 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 |
| Advanced Integrated Molecular Simulations Based Prediction of Sulfonamide Natural Compound Binding to Cytosolic Carbonic Anhydrase Enzymes ChemistrySelect 10 (13) (2025) e202500158 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 |
| Characterization of Taurocholic Acid Binding With Insulin for Potential Oral Formulation Using Different Methods ELECTROPHORESIS n/a (n/a) (2025) 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 |
| Discovery of STING antagonists Targeting cGAS-STING Pathway to Alleviate IMQ-induced Psoriasis-like Dermatitis European Journal of Pharmaceutical Sciences (2025) 107091 doi |
| Assessing Impact of Hinge Flexibility on Predicted Second Osmotic Virial Coefficients European Journal of Pharmaceutical Sciences (2025) 107064 doi |
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