molecular-docking

Documents about molecular-docking

• Theoretical investigation of the molecular structure and molecular docking of etoricoxib#201091Repositorio UNAB
• Design, synthesis, antioxidant activity, SAR, molecular docking, and ADME studies of novel hydroxyl-derived compounds#435548ARPHA OAI-PMH Endpoint
• CHARMM-GUI Ligand Docker for Molecular Docking with Various Docking Programs.#14939NCBI PubMed Central
• DNA and BSA Binding, Molecular Docking Interactions and ADMET Properties of New PEPPSI-Type Palladium Complexes#1390567HAL (France)
• Dataset: network pharmacology, molecular docking and molecular dynamics analysis of pterostilbene targets in neurodegenerative diseases#206720RepOD Dataverse OAI Archive
• IDENTIFIKASI SENYAWA BAHAN ALAM SEBAGAI INHBITOR TIROSIN KINASE EGFR: SKRINING IN SILICO BERBASIS FARMAKOFOR DAN MOLECULAR DOCKING#932771Jurnal Fitofarmaka Indonesia
• Understanding molecular interaction between sulfadoxine and human serum albumin through spectroscopic and molecular docking methods#1527337UM Research Repository
• Synthesis, characterization, DFT and molecular docking studies of acetone O-((2,5-dichlorophenyl)sulfonyl) oxime "Book Chapter"#406012Muş Alparslan University Institutional Repository
• Studi Docking Molekular Senyawa Turunan Kuinolin Terhadap Reseptor Estrogen-Α: Study of Molecular Docking of Quinoline Derivative Compounds against Estrogen-A Receptors#1003676Jurnal Surya Medika (JSM)
• Quinazolinone–hydroxamate derivatives as potential HDAC8 inhibitors: An integrated docking, ADME, DFT, and molecular dynamics study#466997ARPHA OAI-PMH Endpoint
• Anti-collagenase and anti-elastase activities of Ardisia elliptica Thunb. extract: in vitro and molecular docking insights#363011ARPHA OAI-PMH Endpoint
• Docking model of mGID1 with sGA#1425005Figshare
• In silico profiling, molecular docking, and RMSD prediction of novel chalcone-schiff base hybrid derivatives as HDAC2 inhibitors#990847African Journals Online
• Comparative molecular docking and ADMET profiling of niclosamide and berberine against multiple Helicobacter pylori enzymatic targets#1257612ARPHA OAI-PMH Endpoint
• CT-DNA- and BSA-binding, molecular docking interactions, and ADME properties of new PEPPSI-type palladium complexes#1390600HAL (France)
• Synthesis of new anilinoquinazoline derivatives as potential anticancer agents: Antiproliferative activity, molecular docking and molecular dynamics studies#1278328UM Research Repository
• Indole Metabolites as Modulators of Human Cholinesterases: A Kinetic and Molecular Docking Study with Comparison to Alzheimer's Drugs#315267Muğla Sıtkı Koçman University Institutional Repository
• Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological Processes#936011Repositorio de Universidad Autónoma de Chile.
• Computational Investigation of Allostery in Dihydroorotate Dehydrogenase (DHODH)#195221İzmir Yüksek Teknoloji Enstitüsü
• Synthesis, characterization, and in vitro and in silico antibacterial evaluation of 5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine#1146684HAL (France)
• The Art and Science of Molecular Docking.#222972NCBI PubMed Central
• Sweetness-enhancing effects of aromatic compounds in glucose aqueous solutions: sensory evaluation, electronic tongue detection, and exploratory molecular docking analysis#1461851ARPHA OAI-PMH Endpoint
• Screening of core targets for Di(2-ethylhexyl) Phthalate-related gastric cancer based on machine learning, molecular docking, and SHAP analysis#376009PLOS
• Estudo de azaçúcares como inibidores de Glge, uma maltosiltransferase de Mycobacterium tuberculosis, por meio de docking molecular e da avaliação de interações moleculares#1193729RI UFSCar
• Integrative Network Pharmacology, Molecular Docking, and Experimental Validation Reveal Multitarget Anticancer Mechanism of CCB-4 in HER2-Positive Breast Cancer#1235958Indonesian Journal of Pharmacy
• Synthetic Sinapates: Antifungal, Molecular Docking, and ADMET Studies.#442968NCBI PubMed Central
• Avaliação do efeito antifúngico de derivados triazólicos obtidos por estratégia de hibridação molecular#1237348Repositório da UFES
• Identificação de ligantes da chiquimato quinase de Mycobacterium tuberculosis por docking molecular#946184Repositório PUCRS
• Molecular Docking and QSAR Analysis of N-(Ethylcarbamothioyl)benzamide Derivatives as Dual Estrogen-Alpha and Progesterone Receptors Inhibitor for Breast Cancer#308428Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya
• Prediction of pharmacokinetics and molecular docking of new 1,2,3,4-tetrahydropyrimidine derivatives linked to carbohydrazide by aromatic and heteroaromatic linkers#990845African Journals Online
• Smart execution of molecular docking simulations of a fully-flexible receptor model#946351Repositório PUCRS
• Unveiling the molecular mechanisms of clozapine-induced seizures: a network pharmacology and molecular docking-based investigation.#1415826NCBI PubMed Central
• ConfDock: Atom-specific Uncertainty Quantification for Molecular Docking via Conformal Prediction#414272bioRxiv / medRxiv
• Study of Formyl and Phenyl Substituted Styrylpyrazolines: Synthesis, In Vitro Antibacterial Evaluation, and Molecular Docking against DNA Gyrase#194506Indonesian Journal of Pharmacy
• Investigating potential molecular mechanisms linking 6PPD-quinone exposure to Intervertebral Disc Degeneration: A network toxicology, molecular docking, and molecular dynamics simulation study.#1434767NCBI PubMed Central
• Ação do colesterol sobre a arquitetura da cromatina : docking molecular do colesterol ao nucleossomo#276264Repositório Institucional da UnB
• Exploring benzofuran derivatives as selective MAO-B inhibitors: a multilayered in silico study#1082873ARPHA OAI-PMH Endpoint
• Investigating Quinclorac Binding to Human Serum Albumin using Spectroscopy and Molecular Docking#325017bioRxiv / medRxiv
• Molecular docking with multi-objective Particle Swarm Optimization#622714Bielefeld Pub
• Neuroprotective effects of <i>Entandrophragma cylindricum</i> (Meliaceae) extract against "Odontol''-induced cognitive and depressive disorders: An integrated HPLC, molecular docking and experimental validation#1469353Europe PMC
• Real-Time Quantitative PCR (RT-qPCR) Experiment Reports and Raw Data from Molecular Docking and Molecular Dynamics Simulations#464163Figshare
• Exploring the Vaccine Adjuvant Effect and Mechanism of Epimedium Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations.#232280NCBI PubMed Central
• Molecular modeling of 7-propanamide benzoxaboroles as CPSF3 inhibitors through docking-based 3D-QSAR and molecular dynamics simulations.#338584NCBI PubMed Central
• Synthesis, characterization, and in silico studies of new benzohydrazide derivatives targeting EGFR kinase#349473ARPHA OAI-PMH Endpoint
• Structural dynamics of pathogenic ABCC8 single-nucleotide variants and their interactions with gliclazide#366060ARPHA OAI-PMH Endpoint
• Targeting endometriosis, preserving receptivity: Molecular insights into glycitein's selective action#667789African Journals Online
• Exploring the Underlying Molecular Mechanisms of Chaetomugilin Q in Breast Cancer Using Network Pharmacology, Molecular Docking, and Bioinformatics.#1470828NCBI PubMed Central
• Effects of <i>Passiflora edulis</i> Leaf Extract on Lipid Accumulation in HepG2 Cells: In Vitro Evidence and Molecular Docking Analysis Involving PPARα and SREBP-1#120185Europe PMC
• Comparative study of microwave-assisted and conventional methods for the synthesis of high-quality chitosan from shrimp shell biowaste to manipulate cell growth and functions: supported molecular docking analysis#1169219ULRR
• PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization#1344834arXiv (All)