molecular-docking

Documents about molecular-docking

• Identification of physiological races of Puccinia striiformis f. sp. tritici and molecular docking of some biological treatments as prospective fungal inhibitor candidates in wheat.#162179NCBI PubMed Central
• Computational evaluation of NOD-like receptor pyrin domain-containing 3 inflammasome inhibitors for endodontic inflammation: A molecular docking analysis of synthetic and phytochemical compounds.#427651NCBI PubMed Central
• Eco-friendly green synthesis of Ag@Fe bimetallic nanoparticles using Chrysanthemum flower extract: characterization and biomedical potential through antioxidant, antidiabetic and molecular docking studies.#613446NCBI PubMed Central
• Soy Protein Isolate-β-Cyclodextrin Microencapsulation Boosts Stability and Intestinal Delivery of α-Linolenic Acid-Rich Structured Lipids: Oxidation, Digestion, and Molecular Docking Evaluation.#631100NCBI PubMed Central
• Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors#684975HAL (France)
• Elucidating the beneficial effects of gut microbiota-derived metabolites in treating hepatocellular carcinoma: an integrated network pharmacology, molecular docking, and single-cell sequencing analysis.#823560NCBI PubMed Central
• Bio and Geno-toxic Activities of Cadmium- Arsenic Salts Combination And/or Fluoride in Female Rats Confirmed by Molecular Docking#166605Springer Nature OA
• Innovative use of Dendrobium devonianum paxt stem residue as a bioactive feed additive: enhancing roasted chicken flavor and nutritional quality through metabolomics and molecular docking.#263220NCBI PubMed Central
• Essential oils from <i>Salvia marashica</i> and <i>Salvia multicaulis</i> as natural ingredients: phytochemical composition, antioxidant activity, enzyme inhibition, and molecular docking studies#287207AVESIS
• Evaluation of Clove Volatile Extract Vaporizer Mats for Mosquito Control Against Aedes aegypti: Bioassay and Computational Analysis#326432Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya
• Targeting Bothrops asper venom enzymes: Steroidal derivatives as potential inhibitors of phospholipase A2 and serine proteinases#626683Repositorio UNAB
• Identification of Alstonia boonei-derived Phytocompounds as Promising Drug Candidates against Plasmodium falciparum Dihydroorotate Dehydrogenase Protein in Malaria Treatment#667773African Journals Online
• Potent in Vitro α-Glucosidase Inhibition of Secondary Metabolites Derived from Dryopteris cycadina#948345Repositorio de Universidad Autónoma de Chile.
• IN SILICO DESIGN AND EVALUATION OF NOVEL BENZOXAZINE DERIVATIVES AS POTENTIAL CDK9 INHIBITORS FOR ANTICANCER THERAPY#990680Zenodo (CERN)
• The structural pathway of interleukin 1 (IL-1) initiated signaling reveals mechanisms of oncogenic mutations and SNPs in inflammation and cancer#954628Koc University Digital Collections
• In Silico Screening of Natural Compounds as Novel Drug Targets for the Treatment of Multiple Myeloma#200316DigitalCommons@USU
• Molecular docking and dynamics simulation studies uncover the host-pathogen protein-protein interactions in soybean (Glycine max (L.) Merr.) and Groundnut bud necrosis virus: first report.#457537NCBI PubMed Central
• Deciphering the Potential Mechanism of Cordycepin in Alleviating Ulcerative Colitis via the AKT1 Signaling Pathway: An Integrated Approach Combining Network Pharmacology, Molecular Docking, and Experimental Validation.#465191NCBI PubMed Central
• Coumarin derivatives as promising xanthine oxidase inhibitors#948891Repositorio de Universidad Autónoma de Chile.
• Pharmacogenetic And Molecular Docking Analysis Of Hla-A, -B, And -Drb1 Markers In Antiepileptic Drug-Induced Severe Cutaneous Adverse Reactions In The Iraqi Population#290299USM Repository
• Discovery and Putative Perception Mechanisms of Novel Umami Peptides from Ruditapes philippinarum Cooking Liquid: In Silico Screening, Molecular Docking, Sensory Evaluation, and STC-1 Cell-Based Validation.#319108NCBI PubMed Central
• Disruption of oncogenic MCL‑1‑BAX/BAK interaction using integrase inhibitors: insights from a molecular docking and dynamic exploration#413402University of Ibadan Institutional Repository
• ChalcoVina: Enhancing Molecular Docking Accuracy by Incorporating Chalcogen Bond-Aware Scoring#629467Figshare
• ChalcoVina: Enhancing Molecular Docking Accuracy by Incorporating Chalcogen Bond-Aware Scoring#629468Figshare
• 2-(Piperidin-1-yl)-N-(4-sulfamoylphenyl)acetamide derivatives as novel inhibitors of cancer-associated carbonic anhydrase isoforms IX and XII#988043IRIS
• β-lactoglobulin conformation influences its interaction with caffeine#1017138RI UFLA
• Molecular Docking and In Silico Evaluation of Beluntas (Pluchea indica) Phytochemicals as Potential Angiotensin-Converting Enzyme Inhibitors for Hypertension Treatment#308424Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya
• Detailed Molecular Interaction Analysis at the DPP-4 Active Site of Aromatic Compounds from Cinnamon Bark (Cinnamomum Cassia): Binding Mechanisms and Comparison with the Gliptin Class#402236HAL (France)
• Data and code for: Integrating machine learning, molecular docking, and 100-ns molecular dynamics simulations to identify SLC6A4 and DPP4 as direct targets of koumine in ulcerative colitis#353647Figshare
• Cytotoxic and Computational Profiling of 20 Indole Alkaloids Across Five Breast Cancer Cell Lines#630515Indonesian Journal of Pharmacy
• 1,3,4-Oxadiazole derivatives as potential anti-glioma agents: synthesis, characterization, in vitro cytotoxic activity against HS683 cells, and molecular docking#990790ARPHA OAI-PMH Endpoint
• Structure/activity analysis of task-3 channel antagonists based on a 5,6,7,8 tetrahydropyrido[4,3-d]pyrimidine#948879Repositorio de Universidad Autónoma de Chile.
• Design, synthesis, anticancer activity, and mechanistic investigation of 4,5,6,7-tetrahydrobenzo[b]thiophene carboxamides as CDK-2 inhibitors: in vitro and in silico DFT and molecular docking study.#251145NCBI PubMed Central
• Potential Use of Vitex agnus-castus Hydroalcoholic Extract for Cosmetic Applications: In Vitro, In Silico, and Formulation Investigations#408881IRIS
• Synthesis, biological evaluation and molecular docking studies of flavonol-3-O-β-D-glycoside as a potential inhibitor of SARS-CoV-2 main protease (3CLpro) in drug development for COVID-19#413925Aperta
• Integrative network pharmacology, transcriptomics, and molecular docking identify candidate <i>Centella asiatica</i> constituents and targets in neurodegenerative diseases#418993PLOS
• Comprehensive <i>in vitro</i> antimicrobial and antiviral evaluation, GC- MS profiling, <i>in silico</i> molecular docking and molecular dynamics simulations of <i>Achillea millefolium</i> essential oil#451872Figshare
• Inhibition of Echis ocellatus venom metalloprotease by flavonoid-rich ethyl acetate sub-fraction of Moringa oleifera (Lam.) leaves: in vitro and in silico approaches#278418University of Ibadan Institutional Repository
• Biodegradation of trimethoprim antibiotic by white rot fungus <i>Trametes hirsuta</i> D7 and its laccase: quantitative analysis, molecular docking, and metabolic pathway#322275Figshare
• Innovation of avocado (Persea americana Mill.) leaf extract patch for diabetic wound treatment: an in silico and in vivo investigation#214715ARPHA OAI-PMH Endpoint
• STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF HYPOTHETICAL METHYLTRANSFERASE FROM EIMERIA FOR TARGETED DRUG DEVELOPMENT AGAINST APICOMPLEXAN PARASITES#246116DigitalCommons@Kennesaw State University
• Papaverinol-N-Oxide: A Microbial Biotransformation Product of Papaverine with Potential Antidiabetic and Antiobesity Activity Unveiled with In Silico Screening#284378HAL (France)
• Sequence and structure analysis for chemosensory proteins and odorant-binding proteins in Nilaparvata lugens (Hemiptera: Delphacidae)#415061Iowa State University Digital Repository
• Evaluation of Peppermint Leaf Flavonoids as SARS-CoV-2 Spike Receptor-Binding Domain Attachment Inhibitors to the Human ACE2 Receptor: A Molecular Docking Study#974119arXiv (All)
• Protective Effects of Calligonum comosum as a Natural Remedy to Counteract Pregabalin‐Induced Toxicity: Insights From Chemical Profiling, In Vivo, and In Silico Analyses#318947HAL (France)
• Data generated from the in vitro gastrointestinal digestion and colonic fermentation of araticum pulp#393202Repositório de Dados de Pesquisa da Unicamp Dataverse OAI Archive
• Garcia-Sosa, A. T.; Maran, U. Combined Naïve Bayesian, chemical fingerprints, and molecular docking classifiers to model and predict androgen receptor binding activity data for environmentally- and health-sensitive substances. Int. J. Mol. Sci. 2021, 22, 6695.#933165QsarDB
• Cubosomal nanoparticles of lycopene as a novel platform for enhancement in antioxidant and anticancer properties with a molecular docking study#1053258Europe PMC
• Targeted molecular docking-guided insights into the antioxidant reparative mechanisms of Brassica rapa L. extract after H(2)O(2)-induced neurotoxicity in PC-12 cells: Integration of LC-MS metabolomics and transcriptomic responses.#4072NCBI PubMed Central
• In silico evaluation of the influence of N-alkylation and halogenation on isatin Schiff bases as potential inhibitors of bacterial DNA gyrase#282473ARPHA OAI-PMH Endpoint