2025 to Date
| Early life high fructose impairs microglial phagocytosis and neurodevelopment Nature (2025) doi |
| In vivo screen of Plasmodium targets for mosquito-based malaria control Nature (2025) doi |
| 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 |
| Multiple intramolecular triggers converge to preferential G protein coupling in the CB2R Nature Communications 16 (1) (2025) 5265 doi |
| Oral ENPP1 inhibitor designed using generative AI as next generation STING modulator for solid tumors Nature Communications 16 (1) (2025) 4793 doi |
| Identification of naturally occurring drug-resistant mutations of SARS-CoV-2 papain-like protease Nature Communications 16 (1) (2025) 4548 doi |
| Tandem ketone reduction in pepstatin biosynthesis reveals an F420H2–dependent statine pathway Nature Communications 16 (1) (2025) 4531 doi |
| A hidden cysteine in Fis1 targeted to prevent excessive mitochondrial fission and dysfunction under oxidative stress Nature Communications 16 (1) (2025) 4187 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 |
| Discovery of BGM1812, a Novel Dual Amylin and Calcitonin Receptor Agonist for Obesity Treatment Journal of Medicinal Chemistry (2025) doi |
| Distinct Interactions of Cannabinol and Its Cytochrome P450-Generated Metabolites with Receptors and Sensory Neurons Journal of Medicinal Chemistry (2025) doi |
| Development of a Novel Positron Emission Tomography Probe Deuterated [18F]FE-TMP ([18F]FE-TMP-d4), an Antagonist of Escherichia coli Dihydrofolate Reductase, for Reporter Gene Imaging of the Brain Journal of Medicinal Chemistry (2025) doi |
| Photo-clenbuterol: Optical Control of β2-Adrenergic Receptor Signaling by Photoswitchable Ligand Efficacy Journal of Medicinal Chemistry (2025) doi |
| The Logic of Chemical Optimization Journal of Medicinal Chemistry (2025) doi |
| Discovery and Characterization of a First-in-Class LIV1-TLR7/8 Immunomodulatory Conjugate with Robust Myeloid Activation and Antitumor Activity Journal of Medicinal Chemistry (2025) doi |
| Exploring Long Arm Amide-Linked Side Chains in the Design of Antifungal Azole Inhibitors of Sterol 14α-Demethylase (CYP51) Journal of Medicinal Chemistry (2025) doi |
| Steric Hindrance-Engineered Redox-Responsive Disulfide-Bridged Homodimeric Prodrug Nanoassemblies for Spatiotemporally Balanced Cancer Chemotherapy Journal of Medicinal Chemistry (2025) doi |
| De Novo-Designed APC/C Inhibitors Provide a Rationale for Targeting RING-Type E3 Ubiquitin Ligases Journal of Medicinal Chemistry (2025) doi |
| Discovery of an Orally Bioavailable and Brain Penetrant Selective Estrogen Receptor Degrader Journal of Medicinal Chemistry (2025) doi |
| Structural Optimization of 1,3-Diaryl-1,2,4-triazole-Capped Histone Deacetylase 6 Inhibitors to Obtain Novel Antiesophageal Cancer Candidates Journal of Medicinal Chemistry (2025) doi |
| Discovery of RP-1664: A First-in-Class Orally Bioavailable, Selective PLK4 Inhibitor Journal of Medicinal Chemistry (2025) doi |
| Selective, Non-nucleotidic Radiotracer for P2Y12 Receptors: Design, Synthesis, Characterization, and Imaging of Brain Slices Journal of Medicinal Chemistry (2025) doi |
| Design, Synthesis, and Evaluation of Novel ROCK Inhibitors for Glaucoma Treatment: Insights into In Vitro and In Vivo Efficacy and Safety Journal of Medicinal Chemistry (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 |
| Design, synthesis, and biological evaluation of JNK1 peptide inhibitors for alleviating insulin resistance in type 2 diabetes European Journal of Medicinal Chemistry 296 (2025) 117892 doi |
| Discovery of Novel Inhibitors Targeting the PH domain of PcORP1: Virtual Screening, Structural Optimization, Biological Evaluation European Journal of Medicinal Chemistry (2025) 117900 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 |
| Structure optimization at position five of 4-thiazolidinone resulted in new potent PIM1 kinase inhibitors with apoptosis induction and caspase 3/7 activation capabilities for combating colorectal cancer European Journal of Medicinal Chemistry Reports 15 (2025) 100279 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 |
| Protein corona as a mediator in antibiotic adsorption onto microplastics: Mechanisms and implications International Journal of Biological Macromolecules 311 (2025) 143982 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 |
| Catechin suppresses HNSC via STXBP1 dependent inhibition of macrophage infiltration and CD47 mediated immune evasion Scientific Reports 15 (1) (2025) 23968 doi |
| Synthesis, comprehensive in silico studies, and cytotoxicity evaluation of novel quinazolinone derivatives as potential anticancer agents Scientific Reports 15 (1) (2025) 23697 doi |
| Machine learning-assisted multi-dimensional transcriptomic analysis of cytoskeleton-related molecules and their relationship with prognosis in hepatocellular carcinoma Scientific Reports 15 (1) (2025) 23832 doi |
| Molecular docking and biological evaluation of a novel IWS1 inhibitor for the treatment of human retroperitoneal liposarcoma Scientific Reports 15 (1) (2025) 22965 doi |
| Chiral pyrimidinyl-piperazine carboxamide derivatives as potent yeast α-glucosidase inhibitors Scientific Reports 15 (1) (2025) 23241 doi |
| Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis Scientific Reports 15 (1) (2025) 20213 doi |
| Hydroxychloroquine modulates the progression of experimentally induced benign prostatic hyperplasia in rats via targeting EGFR/ERK/STAT3 and AR/FOXO1/TRAIL pathways: computational and in vivo studies Scientific Reports 15 (1) (2025) 20118 doi |
| Tuning surface properties of thiophene-based thin films on glass substrates for cancer cell adhesion, drug release control, and computational analysis Scientific Reports 15 (1) (2025) 20170 doi |
| Thymoquinone controlled obesity and invigorated cognitive and memory performance in rats consuming a high-fat diet via modulating oxidative stress, inflammation and apoptosis Scientific Reports 15 (1) (2025) 20171 doi |
| Comparative phytochemical and biological evaluation of Egyptian Swinglea glutinosa stems and leaves Scientific Reports 15 (1) (2025) 19543 doi |
| Design synthesis, characterization, molecular docking and antimicrobial evaluation of novel heterocycles with acrylonitrile and anthracene moieties Scientific Reports 15 (1) (2025) 19370 doi |
| Structural and biomedical investigations of novel ruthenium schiff base complexes Scientific Reports 15 (1) (2025) 18546 doi |
| Phytochemical, biological, DFT, and molecular docking evaluation of Euphorbia paralias Scientific Reports 15 (1) (2025) 17961 doi |
| Exploring the antitrypanosomal potential of rosemary root endophytic fungi with metabolomic profiling and molecular docking insights Scientific Reports 15 (1) (2025) 16921 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 |
| Benzothiazole derivatives as inhibitors of chikungunya virus replicative cycle Future Medicinal Chemistry (2025) 1-13 doi |
| Synthesis, in vitro and in-silico evaluation of amide derivatives as prospective antimicrobial and antileishmanial agents Future Medicinal Chemistry (2025) 1-14 doi |
| RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms Journal of Chemical Information and Modeling (2025) doi |
| Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms Journal of Chemical Information and Modeling (2025) doi |
| Accommodating Statistical and Physics-Based Computational Protocols for Molecular Glue Model and Evaluation Journal of Chemical Information and Modeling (2025) doi |
| PocketSCP: A Method for Spatiotemporal Topological Visualization and Analysis of Protein Pocket Dynamics Journal of Chemical Information and Modeling (2025) 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 |
| Leveraging deep learning and structure-based drug repurposing for the discovery of potent Trk-A inhibitors targeting CIPA Bioorganic Chemistry (2025) 108680 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 |
| Inhibition of the clathrin terminal domain – amphiphysin protein-protein interaction. Probing the Pitstop® 2 aromatic moiety ChemMedChem n/a (n/a) (2025) e202500321 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 |
| Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies PLOS ONE 20 (5) (2025) e0324100 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 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 |
| Therapeutic role of Crateva religiosa in diabetic nephropathy: Insights into key signaling pathways PLOS ONE 20 (5) (2025) e0324028 doi |
| Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity PLOS ONE 20 (6) (2025) e0320865 doi |
| Hepatoprotective action of Sonchus oleraceus against paracetamol-induced toxicity via Nrf2/KEAP-1/HO-1 pathway in relation to its metabolite fingerprint and in silico studies PLOS ONE 20 (6) (2025) e0325782 doi |
| Integrating in vitro and in silico approaches for exploring antidiabetic potential of dimethyl and thiomethyl indolinone derivatives PLOS ONE 20 (5) (2025) e0319987 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 |
| Computer-aided discovery of dual-target compounds for Alzheimer’s from ayurvedic medicinal plants PLOS ONE 20 (6) (2025) e0325441 doi |
| Innovation of eco-friendly TiO2 nano catalyst for new pyrimidine carbonitiriles candidates, assessed for significant antioxidant activity, anti-inflammatory effects, and by insilico studies PLOS ONE 20 (5) (2025) e0313959 doi |
| Synthesis and Evaluation of Novel Bis-Chalcone Derivatives Containing a Thiophene Moiety as Potential Anticancer Agents: In Vitro, In Silico , and Mechanistic Studies ACS Omega (2025) doi |
| In Silico Discovery of a Novel Antiviral Scaffold for SARS-CoV-2 Targeting the Spike Glycoprotein through the Fatty Acid Binding Pocket ACS Omega (2025) doi |
| Semisynthesis of Novel Alicyclic Triterpene-Triazole Derivatives from Boswellia sacra Gum Resin: Potential Anti-breast Cancer and Immunomodulatory Effects on T-Cell Activation ACS Omega (2025) doi |
| DDtrek: A PyMOL-Based Management System for 3D Structural Data Series ACS Omega (2025) doi |
| Molecular Insights into the Binding of Organophosphate Flame Retardant Key Metabolites with Mineralocorticoid and Estrogen Receptors ACS Omega (2025) 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 |
| Synthesis, spectral analysis, physicochemical investigation and biomedical potential of some novel Cu(II), Ru(III) and VO(II) complexes with anthraquinone-based Schiff base supported by DFT and molecular docking insights Journal of Molecular Structure 1345 (2025) 143010 doi |
| Chemoselective synthesis, structural elucidation, antitumor activity, Hirshfeld surface, and Fukui functions analysis of new thiophene derivatives Journal of Molecular Structure 1343 (2025) 142826 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 of 1,3,4-Oxadiazole Derivatives via Transition Metal Catalyzed Cross-Coupling and their Biological Evaluation as Selective Inhibitors of Ecto-Nucleoside Triphosphate Diphosphohydrolase (NTPDase)-2, -3 and -8 Inhibitors Journal of Molecular Structure (2025) 142731 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 |
| Synthesis, crystal structure, Hirshfeld and docking studies of one-dimensional copper(II) coordination polymer incorporating adeninato, 5-methyluracilato and ammonia ligands Journal of Molecular Structure (2025) 142581 doi |
| Exploring 2-Mercaptobenzimidazole-Derived N-Acylhydrazide-Hydrazones for Anticholinesterase Activity: Synthesis, Docking, and DFT Investigations Journal of Molecular Structure (2025) 142587 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 |
| Photoresponsive Helicity Control in Cholesteric Liquid Crystals Using a Chiral Arylazopyrazole Dopant: Chirality Amplification and Helix Inversion ACS Applied Materials & Interfaces 17 (26) (2025) 38797-38810 doi |
| Supramolecular Combination Chemotherapy: Directly Inducing Immunogenic Cell Death To Inhibit Tumor Metastasis via Host–Guest Interactions ACS Applied Materials & Interfaces (2025) doi |
| Identification of Subfamily Specific Residues within Highly Active and Promiscuous Alcohol Dehydrogenases ACS Catalysis (2025) 11931-11943 doi |
| Reprogramming the Cyclization of the Sesquiterpene Synthase BcBOT2 Using 2,3-Z-Configured FPP Derivatives and by Means of “Methyl Mapping” ACS Catalysis (2025) 8125-8139 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 |
| Identification of an Induced Orthosteric Pocket in IL-23: A New Avenue for Non-biological Therapeutic Targeting ACS Chemical Biology (2025) 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 |
| Cerdulatinib Improves Sensorimotor Function and Memory Ability in Mice Suffering from Ischemic Stroke through Targeting Caspase-3-Dependent Apoptosis ACS Chemical Neuroscience (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 |
| Discovery of a Novel sp3-Rich M1 Positive Allosteric Modulators (PAMs) Chemotype via Scaffold Hopping ACS Medicinal Chemistry Letters (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 |
| A Deep Eutectic Solvent-Based Nanodelivery System for Enhanced Rice Blast Treatment ACS Nano (2025) doi |
| Multi-Target Glitazones for Modulating Peroxisome Proliferator-Activated Receptor-γ, Cyclooxygenase-2, and Carbonic Anhydrases for the Management of Metabolic Dysfunction ACS Pharmacology & Translational Science (2025) doi |
| Targeting Neutrophil-Mediated Inflammation: Identification of Pyrazolidinone Carboxamide Derivatives as Potent Selective Inhibitors of Formyl Peptide Receptor 1 (FPR1)-Activated Neutrophils ACS Pharmacology & Translational Science (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 |
| Investigation of the DNA Methylation-Modified 8–17 DNAzyme Functions via Sensitive Catalytic Hairpin Self-Assembly Reaction ACS Sensors (2025) doi |
| Development and Production of Moderate-Thermophilic PET Hydrolase for PET Bottle and Fiber Recycling ACS Sustainable Chemistry & Engineering (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 |
| High-efficient discovering the potent anti-Notum agents from herbal medicines for combating glucocorticoid-induced osteoporosis Acta Pharmaceutica Sinica B (2025) doi |
| Yuanhuacine suppresses head and neck cancer growth by promoting ASCT2 degradation and inhibiting glutamine uptake Acta Pharmacologica Sinica (2025) 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 |
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