molecular-docking

Documents about molecular-docking

• Investigation of the Mechanism of Cinnamaldehyde in Irritable Bowel Syndrome Based via Network Pharmacology, Molecular Docking, and Animal Experiments.#402613NCBI PubMed Central
• Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus. Possible Antibacterial Agents#948651Repositorio de Universidad Autónoma de Chile.
• Phytochemical-mediated green synthesis of selenium nanoparticles using Catharanthus roseus and their physicochemical characterization, biological evaluation, and molecular docking analysis.#145957NCBI PubMed Central
• Structure-Guided Discovery of a Nonpeptidic MT5-MMP Inhibitor#231663HAL (France)
• Surface chemistry-mediated porewater fluctuations boost CO2 docking in calcium silicate hydrates#246875HAL (France)
• Evaluation of Itraconazole as a repurposed small molecule inhibitor of EMT in breast cancer: a molecular docking and dynamics study.#385249NCBI PubMed Central
• Elucidating the mechanism of Buyang Huanwu Decoction in the treatment of ischemic stroke: A network pharmacology and molecular docking study.#388953NCBI PubMed Central
• Structure-based insights into PDE4B-selective inhibition by ginger phenolics: an integrated molecular docking and dynamics study#413421Universiti Putra Malaysia Institutional Repository
• Recent Developments in the Treatment of Leishmaniasis: Natural Compounds, Drug Targets, in Silico Molecular Docking Approaches, and Nanocarriers#417030İzmir Yüksek Teknoloji Enstitüsü
• PREDIKSI IN SILICO AKTIVITAS INHIBISI COX-1 DAN COX-2 OLEH SENYAWA AKTIF ANNONA MURICATA MENGGUNAKAN MOLECULAR DOCKING#453748utndrepository
• Multi-target healing mechanisms of Hippobroma longiflora for diabetic wounds: A comprehensive network pharmacology study, molecular docking, and experimental insights.#1054066NCBI PubMed Central
• Antidiabetic potential of Mentha piperita essential oil: GC–MS profiling, in vitro, in vivo and in silico analyses#218072HAL (France)
• Rationally Designed InhA Inhibitors: A Comparative Anti‐Tubercular Activity Study of Sulfonate Esters of Isoniazid Hydrazones and Their Structurally Flexible Benzyl Analogues#262087HAL (France)
• Homology modeling, pharmacophore-guided virtual screening, molecular docking, and dynamics study of potential allosteric inhibitors targeting EGFR triple resistance mutations (L858R/T790M/L718Q)#310591ARPHA OAI-PMH Endpoint
• A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations#446576PLOS
• Synthesis, biological evaluation and molecular docking studies of N-propylsulfonyl indole-linked hydrazinecarbothioamides as selective ecto-5'-nucleotidase and NTPDase inhibitors.#162106NCBI PubMed Central
• Reproducibility, validation, and failure modes across classical and AI-driven molecular docking#248728Springer Nature OA
• Real-world bleeding risk and molecular interaction profiles of direct oral anticoagulants: a comparative study integrating clinical outcomes and in silico docking.#297297NCBI PubMed Central
• Design, synthesis, TD-DFT, ADMET, molecular docking, and biological evaluation of novel 1,5-naphthyridine derivatives#325687Figshare
• Antiparasitic activity and molecular docking of canthin-6-one derivatives from LED- modulated Eurycoma longifolia roots against Blastocystis ST3 and ST7.#381003NCBI PubMed Central
• Postharvest Control of Alternaria alternata in Table Grapes Using a Tetraclinis articulata Essential Oil Nanoemulsion: Antifungal Activity and Molecular Docking Insights.#440948NCBI PubMed Central
• Exploring the causal role and mechanism of galanin in glioblastoma: integration of mendelian randomization, network analysis, molecular docking and experimental validation.#469171NCBI PubMed Central
• Lanthanide–carbamazepine complexes: synthesis, spectroscopic characterization, DFT Insights, molecular docking, and biological evaluation#629503Europe PMC
• Synthesis of Novel 4,6‐Dimethoxyindole‐Based Hydrazones Derived From 2,4‐Dimethoxybenzaldehyde: Design, Cytotoxic Activity, Molecular Docking, and ADME‐Tox Studies#650397AVESIS
• Gut microbiota-derived metabolites target C5AR1/KDM2A/HCAR3 axis in inflammatory bowel disease: a multi-machine learning algorithms and molecular docking study.#662772NCBI PubMed Central
• Phytochemical Identification of Major Compounds From Leaves of Nicotiana glauca Graham (Solanaceae) Extracts Using LC-ESI-MS/MS and Molecular Docking Analysis.#923598NCBI PubMed Central
• HotSprint: database of computational hot spots in protein interfaces#934757Koc University Digital Collections
• A new haptic interaction and visualization approach for rigid molecular docking in virtual environments#934970Koc University Digital Collections
• Expressão heteróloga e análise in silico da nova enzima halogenase “LavH” de Streptomyces lavendulae subsp. lavendulae#621128RI UFSCar
• LIPID LOWERING AND ANTIOXIDANT ACTIVITIES OF A POOL OF NATURAL BIOACTIVE COMPOUNDS: THE ROLE OF PPARS INVESTIGATED BY EXPRESSION AND MOLECULAR DOCKING ANALYSIS#185414IRIS
• New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS).#214024NCBI PubMed Central
• Comprehensive quantum chemical analysis, vibrational spectroscopy, molecular docking, ADMET, and in vitro validation studies of hydroxychloroquine-MRGPRX2 complex in IDH-wildtype glioblastoma.#218851NCBI PubMed Central
• Rational Design and Antimycobacterial Evaluation of Aryl Sulfonamide–Linked Isoniazid Hydrazones Against Mycobacterium Tuberculosis#257626HAL (France)
• Fluconazole-induced liver injury in patients with pulmonary cryptococcosis: a comprehensive study integrating clinical cohort analysis, network toxicology, molecular docking, and transcriptomics.#258176NCBI PubMed Central
• Computational discovery of PGD, MAPK14, and KRAS as diagnostic biomarkers for neonatal sepsis through integrated machine learning, immune infiltration analysis, and molecular docking.#280974NCBI PubMed Central
• Nucleo-amino acid derived AMO as a potential JAK inhibitor: machine learning screening, docking, molecular dynamics, ADMET/toxicity, and MM-PBSA analysis.#330811NCBI PubMed Central
• Styryl hemicyanine dyes with benzo[d]thiazolium and substituted N-phenylpiperazine end groups binding biological macromolecules#332267ARPHA OAI-PMH Endpoint
• Integrating network pharmacology, molecular docking, and experimental validation to investigate the therapeutic effects and potential mechanisms of lycopene against pancreatic ductal adenocarcinoma.#412205NCBI PubMed Central
• Unraveling the therapeutic mechanisms of Huanglian Jiedu Tang in bacterial meningitis: A comprehensive approach integrating network pharmacology, molecular docking, and experimental validation.#465313NCBI PubMed Central
• Integrating Transcriptomics, Network Pharmacology, Molecular Docking and Experimental Validation to Explore the Pharmacological Mechanisms of Chinese Medicinal Honey in Treating Diabetic Wounds.#472400NCBI PubMed Central
• PRISM: a web server and repository for prediction of protein-protein interactions and modeling their 3D complexes#934748Koc University Digital Collections
• Modeling protein assemblies in the proteome#934779Koc University Digital Collections
• A nanophytomedicine approach including tea tree essential oil for possible dental applications: in vitro and in silico evaluations#211777Recep Tayyip Erdoğan University Institutional Repository
• Additional file 2 of Elucidating the beneficial effects of gut microbiota-derived metabolites in treating hepatocellular carcinoma: an integrated network pharmacology, molecular docking, and single-cell sequencing analysis#780719Figshare
• Additional file 1 of Elucidating the beneficial effects of gut microbiota-derived metabolites in treating hepatocellular carcinoma: an integrated network pharmacology, molecular docking, and single-cell sequencing analysis#780720Figshare
• Linking fatty acid composition to enzyme inhibition supported by molecular docking, alongside multifunctional bioactivities, of avocado, Indian mustard, and passion fruit seed oils.#418438NCBI PubMed Central
• Phytochemical Profiling and Biological Evaluation of Anthyllis henoniana Organs: Integrated In Vitro and Molecular Docking Insights Into Antioxidant, Anti-Inflammatory, and Cytotoxic Potential.#437199NCBI PubMed Central
• Enhanced Molecular Dynamics Method to Efficiently Increase the Discrimination Capability of Computational Protein-Protein Docking#464442IRIS
• Evaluating molecular docking for binding affinity predictions: a systematic analysis of key parameters and the utility of AlphaFold2 structures for the Schrödinger dataset.#625901NCBI PubMed Central
• Exploring the anti-ulcer potential of Crassocephalum crepidioides in in vivo and in silico experimental models#964924African Journals Online