molecular-docking

Documents about molecular-docking

• 4D-QSAR models applied to the study of TGF- β1 receptor inhibitors#1017039RI UFLA
• Design, synthesis, characterization, molecular docking, MM-GBSA analysis, and molecular dynamics simulation of novel coumarin-hydrazone derivatives as potential carbonic anhydrase inhibitors#650091ARPHA OAI-PMH Endpoint
• A comparative investigation of predicted protein structures of a histidine acid phosphatase from Saccharomyces cerevisiae through molecular docking and MD simulations#263840Universiti Putra Malaysia Institutional Repository
• Molecular Docking and Experimental Evaluation of Trolox and Neocuproine in Targeting Neuroinflammation in Neuropathic Pain Model.#284869NCBI PubMed Central
• Integrated metabolite profiling and molecular docking reveal anti-aging potential of Clerodendrum infortunatum L. fractions.#285285NCBI PubMed Central
• Air pollution and hepatocellular carcinoma: Integrated network toxicology, machine learning, molecular docking and multiomics analysis.#358280NCBI PubMed Central
• Exploring the Reproductive Toxicity of Bisphenol S Through a Network Toxicology and Molecular Docking Analysis.#402721NCBI PubMed Central
• Phytochemical Characterization, Molecular Docking Analysis, and In Vitro Antischistosomal Activity of Capsicum annuum Methanolic Extract.#479436NCBI PubMed Central
• Virtual screening of phytochemicals from medicinal plants as promising PDE5 inhibitors against erectile dysfunction#340124HAL (France)
• Synthesis, molecular docking, molecular dynamics and DFT studies of new thiazole derivatives as dual cholinesterase inhibitors against alzheimer’s disease#450228Recep Tayyip Erdoğan University Institutional Repository
• CDK12 Inhibitors in Myotonic Dystrophy Type I#614846Figshare
• Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.#9333NCBI PubMed Central
• Molecular Docking of Natural Compounds as DPP-4 Inhibitors in Type 2 Diabetes: A Comprehensive Review.#317704NCBI PubMed Central
• Ensemble Docking and Molecular Dynamics Indicate Dynamic Modulation of hnRNPA1 UP1 Interdomain Behavior by Natural Products.#399752NCBI PubMed Central
• Mechanisms of Rhubarb-Peach Kernel in treating gastric cancer: A network pharmacology and molecular docking study.#446335NCBI PubMed Central
• Elucidating the Mechanisms of Trichloroethylene-Induced Kidney Cancer: Network Toxicology, Molecular Docking, and In Vitro Validation.#449805NCBI PubMed Central
• Synthesis, anti-biofilm and molecular docking of amino-substituted chalcones targeting Staphylococcus aureus sortase A.#461562NCBI PubMed Central
• Docking prediction, molecular dynamics and antibiofilm effect of linalool against Candida albicans strains from vulvovaginal secretions.#479519NCBI PubMed Central
• In Silico Identification of Natural-Product Aromatase (CYP19A1) Inhibitors via Integrated Molecular Docking and QSAR Modelling.#636344NCBI PubMed Central
• Immunological insights into the anti-inflammatory effects of a promising fungal extract: chemical characterization, experimental validation, and molecular docking#342078Figshare
• Acute Myeloid Leukemia(AML) proteins for in silico drug design using pharmacophore modeling, molecular docking and molecular dynamics simulation#637000PLOS
• Synthesis of some novel coumarin-based heterocycles, elucidation of their antifungal behavior, molecular docking and computational studies.#13535NCBI PubMed Central
• Curcumin Delivery Systems: From Importance and Microencapsulation Techniques to Molecular Docking and Dynamics for Rational Formulation Design.#151477NCBI PubMed Central
• Prediction of the therapeutic mechanism of Sugemule-4 in insomnia treatment using network pharmacology and molecular docking.#174702NCBI PubMed Central
• Toxicity analysis of food contaminants based on network toxicology and molecular docking: A case study of Zearalenone.#320651NCBI PubMed Central
• Integrating network pharmacology, molecular docking, and experimental verification to investigate the mechanism of baicalein in colorectal cancer.#360651NCBI PubMed Central
• Integrative network pharmacology, transcriptomics, and molecular docking identify candidate Centella asiatica constituents and targets in neurodegenerative diseases.#420955NCBI PubMed Central
• In silico discovery of CETP inhibitors from ZINC15 compounds using docking, ADMET filtering, and molecular dynamics simulations.#433819NCBI PubMed Central
• In silico anti-leishmanial potential of algal and coral compounds using molecular dynamic simulation and docking methods.#434085NCBI PubMed Central
• Green Synthesis, In Silico Molecular Docking, and Evaluation of Pyrazole Derivatives for Their Antifungal and Antinemic Activity.#457735NCBI PubMed Central
• Exploring rare coumarins biosynthesis by Gloeophyllum trabeum: an integrated computational genomics, molecular docking and spectroscopic approach.#458704NCBI PubMed Central
• Exploring the impact of DEP on pediatric Crohn's disease using machine learning and molecular docking methods.#636361NCBI PubMed Central
• Molecular docking analysis of phytochemicals in Moringa oleifera leaf extract with aglucocorticoid receptors#667772African Journals Online
• Integrated docking, molecular dynamics, and Markov state modelling reveal epigenetic target engagement by anti-obesity drugs#307762Figshare
• Development of Novel Inhibitors for Alzheimer's Disease from Erythrina variegata L. Extract-Derived Clusters Using Molecular Docking, QSAR Modeling, Quantum Chemical Calculations, and Molecular Dynamics Simulations.#358251NCBI PubMed Central
• In Silico Evaluation of Kaempferol, Gallic Acid, and Stigmasterol from Lagerstroemia speciosa as Multi-Target Antidiabetic Agents: Molecular Docking and Dynamics Simulation Study#326425Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya
• Structure-based virtual screening identifies potential endogenous ligands of the human bitter taste receptor TAS2R46#642349Europe PMC
• Integrative Network Pharmacology and Molecular Docking Analysis Uncovers Multi-Target Mechanisms of Alpha-Mangostin Against Acute Kidney Injury.#12835NCBI PubMed Central
• Mechanism exploration of di(2-ethylhexyl) phthalate (DEHP)-induced hepatocellular carcinoma via network toxicology and molecular docking analysis.#239724NCBI PubMed Central
• Generative AI-Based Drug Design: Target-Aware Molecular Generation for EGFR Type I Inhibitors with Multiplatform Docking Validation.#338438NCBI PubMed Central
• Synthesis and molecular docking of novel pyrazole, pyrimidine, and pyridine derivatives as potent antimicrobial, antibiofilm, and anticancer agents.#442942NCBI PubMed Central
• Unveiling the therapeutic mechanisms of Eucommia ulmoides-Achyranthes bidentata in osteoporosis: A network pharmacology and molecular docking study.#446333NCBI PubMed Central
• Chemical Characterization and Pharmacological Activity of Byrsonima crassifolia (L.) Kunth (Murici): Antinociceptive Effects, Edema Reduction, and Molecular Docking.#1039971NCBI PubMed Central
• The Small Molecule Compound Eupalinolide B Ameliorates Depressive Behaviors and Neuropathic Pain in Mice With Spared Nerve Injury: Integrating Network Pharmacology, Molecular Docking, Bioinformatics, Molecular Dynamics Simulation and Experimental Verification.#3717NCBI PubMed Central
• Design and synthesis of thiazolidin-4-one–ketoprofen hybrids as potential COX-2 inhibitors with anti-inflammatory activity#361373ARPHA OAI-PMH Endpoint
• Essential oil of ocimum gratissimum as a natural fungicide against pathogenic fungi of fruit crops and molecular docking studies.#219152NCBI PubMed Central
• Anti-Inflammatory Potential of Key Phytochemicals From Humboldtia sanjappae: In Vivo Studies and Molecular Docking With MM-GBSA Analysis.#312528NCBI PubMed Central
• A Reproducible Hierarchical Virtual Screening Framework Integrating Scaffold-Aware Machine Learning, Ensemble Docking, and Molecular Dynamics: Application to IDO1.#312567NCBI PubMed Central
• Bacillus velezensis EU07 suppresses Fusarium graminearum via transcriptomic reprogramming#315272Muğla Sıtkı Koçman University Institutional Repository
• Molecular Docking Studies and Biological Activities of Chalcones Targeting Acetylcholinesterase, and Carbonic Anhydrase Isoenzymes#397898Aperta