Works about MOLECULAR docking
Results: 5000
A computational exploration of the antioxidant potential of conjugated quinazolinone Schiff bases.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11, p. 627, doi. 10.1007/s10593-025-03386-8
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- Article
Investigating the chemical reactivity and molecular docking of 2-diazo-3,3,3-trifluoro-1-nitropropane with phenyl methacrylate using computational methods.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11, p. 592, doi. 10.1007/s10593-025-03382-y
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- Article
Molecular docking, exploring diverse selectivities and mechanistic insights in the cycloaddition reaction between 3-benzoylpyrrolo-[1,2-a]quinoxaline-1,2,4(5H)-triones and butyl vinyl ether.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11, p. 584, doi. 10.1007/s10593-025-03381-z
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- Article
Biotechnological Potential of Rheinheimera sp. L-asparaginase: Heterologous Production and Its Role in Acrylamide Mitigation.
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- Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2025, v. 15, n. 1, p. 330, doi. 10.21597/jist.1526603
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- Article
Innovative Design, Synthesis, and In Silico Evaluation of Bis-Ureido Substituted Antipyrine Derivatives: Molecular Modeling and ADME Insights.
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- Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2025, v. 15, n. 1, p. 264, doi. 10.21597/jist.1591716
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- Article
Engineering of Cyclodextrin Glucosyltransferase from Paenibacillus macerans for Improved Regioselectivity and Product Specificity Toward Hydroxyflavone Glycosylation.
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- Catalysts (2073-4344), 2025, v. 15, n. 2, p. 120, doi. 10.3390/catal15020120
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- Article
A Review of the Phytochemistry, Molecular Docking, Pharmacology, Toxicology, Ethnopharmacology, Botany, and Clinical Studies of Maytenus senegalensis (Lam.) Excell.
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- Biomolecules (2218-273X), 2025, v. 15, n. 2, p. 197, doi. 10.3390/biom15020197
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- Article
A Novel Natural Penetration Enhancer for Transdermal Drug Delivery: In Vitro/In Vivo Evaluation and Penetration Enhancement Mechanism.
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- Pharmaceutics, 2025, v. 17, n. 2, p. 254, doi. 10.3390/pharmaceutics17020254
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- Article
Polyphenols from Bacopa procumbens Nanostructured with Gold Nanoparticles Stimulate Hair Growth Through Apoptosis Modulation in C57BL/6 Mice.
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- Pharmaceutics, 2025, v. 17, n. 2, p. 222, doi. 10.3390/pharmaceutics17020222
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- Article
Flavonoids as Potential Modulators of Pancreatic Lipase Catalytic Activity.
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- Pharmaceutics, 2025, v. 17, n. 2, p. 163, doi. 10.3390/pharmaceutics17020163
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- Article
Discovery of Sphingosine Kinase Inhibition by Modified Quinoline-5,8-Diones.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 268, doi. 10.3390/ph18020268
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- Article
Quantitative Proteomics and Molecular Mechanisms of Non-Hodgkin Lymphoma Mice Treated with Incomptine A, Part II.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 242, doi. 10.3390/ph18020242
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- Article
Design, Synthesis, and Computational Evaluation of 3,4-Dihydroquinolin-2(1H)-One Analogues as Potential VEGFR2 Inhibitors in Glioblastoma Multiforme.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 233, doi. 10.3390/ph18020233
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- Article
Repeated-Dose Toxicity of Lauric Acid and Its Preventive Effect Against Tracheal Hyper-Responsiveness in Wistar Rats with Possible In Silico Molecular Targets.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 221, doi. 10.3390/ph18020221
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- Article
Environmentally Friendly Synthesis of New Mono- and Bis-Pyrazole Derivatives; In Vitro Antimicrobial, Antifungal, and Antioxidant Activity; and In Silico Studies: DFT, ADMETox, and Molecular Docking.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 167, doi. 10.3390/ph18020167
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- Article
Synthesis, Anticancer Screening, and In Silico Evaluations of Thieno[2,3- c ]pyridine Derivatives as Hsp90 Inhibitors.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 153, doi. 10.3390/ph18020153
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- Article
Danggui Beimu Kushen Pill Alleviates Colitis-Induced Inflammation in Mice by Regulating the IL-6/IL-6R and IL-17A/IL-17RA Signaling Pathways.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 141, doi. 10.3390/ph18020141
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- Article
Identification of Novel Progesterone Receptor (PR) Inhibitors (Homo sapiens) from Metabolites of Biotransformation Fungal: A Bioinformatics Approach.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 136, doi. 10.3390/ph18020136
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- Article
Differential Expression of tRNA-Derived Small RNA Markers of Antidepressant Response and Functional Forecast of Duloxetine in MDD Patients.
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- Genes, 2025, v. 16, n. 2, p. 162, doi. 10.3390/genes16020162
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- Article
In vitro and in silico study on glucosylation of caprylyl glycol.
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- Biotechnology & Bioprocess Engineering, 2025, v. 30, n. 1, p. 186, doi. 10.1007/s12257-024-00163-w
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- Article
Antimicrobial Steroids from Poisonous Mushroom Gymnopilus orientispectabilis and Their Molecular Docking Studies.
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- Separations (2297-8739), 2025, v. 12, n. 2, p. 23, doi. 10.3390/separations12020023
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- Article
Ecofriendly Synthesis, Biological Evaluation, and Molecular Docking Studies of a Novel N-[3-(Benzo[d][1,3]dioxol-5-yl]-1,8-naphthyridine Benzamide Derivatives and Phenyl-triazolo-[1,8]naphthyridine Scaffolds.
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- Russian Journal of General Chemistry, 2025, v. 95, n. 1, p. 173, doi. 10.1134/S1070363224611451
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- Article
Synthesis and Biological Evaluation of New N-(4-Acetylphenyl)-2-cyanoacetamide Derivatives with Docking, and Molecular Dynamics Insights.
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- Russian Journal of General Chemistry, 2025, v. 95, n. 1, p. 155, doi. 10.1134/S1070363224611219
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- Article
Role of PDGFRA-Associated miR-140 in Modulating Necroptotic Proteins in Oral Squamous Cell Carcinoma: A Molecular Docking Study.
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- Journal of International Oral Health, 2025, v. 17, n. 1, p. 73, doi. 10.4103/jioh.jioh_284_24
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- Article
表没食子儿茶素没食子酸酯抗汉滩病毒效果研究.
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- Journal of Tea Science, 2025, v. 45, n. 1, p. 145
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- Article
利用分子对接分析橙色嗜热子囊菌QH-1酯酶的酯化特性.
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- China Brewing, 2025, v. 44, n. 1, p. 85, doi. 10.11882/j.issn.0254-5071.2025.01.013
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- Article
Exploring skin adverse events and mechanisms of apalutamide using data mining algorithms and network pharmacology.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1517874
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- Article
Designing a potent multivalent epitope vaccine candidate against Orientia tsutsugamushi via reverse vaccinology technique - bioinformatics and immunoinformatic approach.
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- Frontiers in Immunology, 2025, p. 1, doi. 10.3389/fimmu.2025.1513245
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- Article
Immunoinformatic evaluation for the development of a potent multi-epitope vaccine against bacterial vaginosis caused by Gardnerella vaginalis.
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- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0316699
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- Article
Preclinical Evaluation of Selene-Ethylenelacticamides in Tuberculosis: Effects Against Active, Dormant, and Resistant Mycobacterium Tuberculosis and In Vitro Toxicity Investigation.
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- Microorganisms, 2025, v. 13, n. 2, p. 396, doi. 10.3390/microorganisms13020396
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- Article
Anti-Proliferative Activity of Ethylenediurea Derivatives with Alkyl and Oxygen-Containing Groups as Substituents.
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- Biomedicines, 2025, v. 13, n. 2, p. 316, doi. 10.3390/biomedicines13020316
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- Article
Urobilin Derived from Bilirubin Bioconversion Binds Albumin and May Interfere with Bilirubin Interacting with Albumin: Implications for Disease Pathology.
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- Biomedicines, 2025, v. 13, n. 2, p. 302, doi. 10.3390/biomedicines13020302
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- Article
Bioassay-Guide Preparative Separation of Hypoglycemic Components from Gynura divaricata (L.) DC by Conventional and pH-Zone Refining Countercurrent Chromatography.
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- Foods, 2025, v. 14, n. 4, p. 578, doi. 10.3390/foods14040578
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- Article
透骨消痛胶囊异病同治关节炎 : 网络药理学, 分子对接及分子动力学模拟分析.
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- Chinese Journal of Tissue Engineering Research / Zhongguo Zuzhi Gongcheng Yanjiu, 2025, v. 29, n. 24, p. 5093, doi. 10.12307/2025.729
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- Article
Combining Subtractive Genomics with Computer-Aided Drug Discovery Techniques to Effectively Target S. sputigena in Periodontitis.
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- Computation, 2025, v. 13, n. 2, p. 34, doi. 10.3390/computation13020034
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- Article
Extraction, GC-MS analysis, cytotoxic, anti-inflammatory and anticancer potential of Cannabis sativa female flower; in vitro , in vivo and in silico.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1546062
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- Article
Typical and atypical metabolic characteristics of three iridaceae isoflavone components: in vitro and in silico studies.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1522857
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- Article
Discovery of amino acid substitutions in penicillin-binding proteins associated with adaptation to D-Ala-D-Lac in vancomycin-resistant Enterococcus faecalis.
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- Frontiers in Cellular & Infection Microbiology, 2025, p. 1, doi. 10.3389/fcimb.2025.1522114
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- Article
Screening of Potential Angiotensin-Converting Enzyme-Inhibitory Peptides in Squid (Todarodes pacificus) Skin Hydrolysates: Preliminary Study of Its Mechanism of Inhibition.
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- Marine Drugs, 2025, v. 23, n. 2, p. 81, doi. 10.3390/md23020081
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- Article
Bioinformatics Analysis of the Anti-Inflammatory Mechanism and Potential Therapeutic Efficacy of Kezimuke granules in Treating Urinary Tract Infections by Inhibiting NLRP3 Inflammasome Activation.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1764, doi. 10.3390/ijms26041764
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- Article
In Silico Identification of Potential Clovibactin-like Antibiotics Binding to Unique Cell Wall Precursors in Diverse Gram-Positive Bacterial Strains.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1724, doi. 10.3390/ijms26041724
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- Article
Synthesis, Antimicrobial Activity, and Tyrosinase Inhibition by Multifunctional 3,4-Dihydroxy-Phenyl Peptidomimetics.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1702, doi. 10.3390/ijms26041702
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- Article
Integrated Multi-Omics Analysis Reveals Glycosylation Involving 2-O-β-D-Glucopyranosyl-L-Ascorbic Acid Biosynthesis in Lycium barbarum.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1558, doi. 10.3390/ijms26041558
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- Article
Discovery of Novel Pyridin-2-yl Urea Inhibitors Targeting ASK1 Kinase and Its Binding Mode by Absolute Protein–Ligand Binding Free Energy Calculations.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1527, doi. 10.3390/ijms26041527
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- Article
α5-nAChR/NETO2 contributed to chronic stress-promoted lung adenocarcinoma progression.
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- Cancer Cell International, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12935-025-03701-5
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- Article
Biosynthesis of a Novel Ginsenoside with High Anticancer Activity by Recombinant UDP-Glycosyltransferase and Characterization of Its Biological Properties.
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- Molecules, 2025, v. 30, n. 4, p. 898, doi. 10.3390/molecules30040898
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- Article
Small Molecules Identified by an In Silico Docking Screen Targeting Anaphase-Promoting Complex/Cyclosome Subunit 1 (APC1) Potentiate Paclitaxel-Induced Breast Cancer Cell Death.
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- Molecules, 2025, v. 30, n. 4, p. 895, doi. 10.3390/molecules30040895
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- Article
In Vitro and In Silico Studies of Maculosin as a Melanogenesis and Tyrosinase Inhibitor.
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- Molecules, 2025, v. 30, n. 4, p. 860, doi. 10.3390/molecules30040860
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- Article
Rocaglamide Suppresses Allergic Reactions by Regulating IL-4 Receptor Signaling.
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- Molecules, 2025, v. 30, n. 4, p. 840, doi. 10.3390/molecules30040840
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- Article
Efficacy of Naringenin against aging and degeneration of nucleus pulposus cells through IGFBP3 inhibition.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90909-0
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- Article