Works matching DE "MOLECULAR docking"
Results: 5000
n-Hexane Extract of Leptastrea purpurea: In Vitro and In Silico Antioxidant Activity.
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- Tropical Journal of Natural Product Research, 2025, v. 9, n. 2, p. 716, doi. 10.26538/tjnpr/v9i2.39
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- Article
Discovering the Potential Mechanisms of Canna indica Leaves Ethanolic Extract against Plasmodium falciparum Malaria: Network Pharmacology and Molecular Docking Approach.
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- Tropical Journal of Natural Product Research, 2025, v. 9, n. 2, p. 702, doi. 10.26538/tjnpr/v9i2.37
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- Article
In Vitro and in Silico Analysis of Antilipase, Antioxidant, and Optimization of Granule Effervescent from Peronema canescens Jack.
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- Tropical Journal of Natural Product Research, 2025, v. 9, n. 2, p. 545, doi. 10.26538/tjnpr/v9i2.19
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- Article
In Silico Prediction of Anti-Inflammatory Potential of Isolated Compounds from Enhalus acoroides.
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- Tropical Journal of Natural Product Research, 2025, v. 9, n. 2, p. 439, doi. 10.26538/tjnpr/v9i2.4
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- Article
SYNTHESIS, ANTICANCER PROPERTIES EVALUATION AND IN SILICO STUDIES OF 2-CHLORO- AND 2,2-DICHLOROACETAMIDES BEARING THIAZOLE SCAFFOLDS.
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- ScienceRise: Pharmaceutical Science, 2025, v. 53, n. 1, p. 71, doi. 10.15587/2519-4852.2025.323594
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- Article
DESIGN, SYNTHESIS, MOLECULAR DOCKING, AND ANTIOXIDANT PROPERTIES OF A SERIES OF NEW S-DERIVATIVES OF ((1,2,4-TRIAZOL-3(2H)-YL)METHYL) THIOPYRIMIDINES.
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- ScienceRise: Pharmaceutical Science, 2025, v. 53, n. 1, p. 62, doi. 10.15587/2519-4852.2025.312075
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- Article
SYNTHESIS, ANTICANCER PROPERTIES EVALUATION AND IN SILICO STUDIES OF 2-CHLORO- AND 2,2-DICHLOROACETAMIDES BEARING THIAZOLE SCAFFOLDS.
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- 2025
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- Abstract
DESIGN, SYNTHESIS, MOLECULAR DOCKING, AND ANTIOXIDANT PROPERTIES OF A SERIES OF NEW S-DERIVATIVES OF ((1,2,4-TRIAZOL-3(2H)-YL)METHYL)THIOPYRIMIDINES.
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- 2025
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- Abstract
Unraveling the causal relationship and underlying mechanisms between cathepsins on liver cancer: findings from mendelian randomization and bioinformatics analysis.
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- Discover Oncology, 2025, v. 16, n. 1, p. 1, doi. 10.1007/s12672-025-02030-3
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- Article
Integrated Network Pharmacology, Machine Learning and Experimental Validation to Identify the Key Targets and Compounds of TiaoShenGongJian for the Treatment of Breast Cancer.
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- OncoTargets & Therapy, 2025, v. 18, p. 49, doi. 10.2147/OTT.S486300
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- Article
Quercetin, a Compound of the Total Flavonoids of Periploca forrestii Schltr., Ameliorates Rheumatoid Arthritis by Targeting TNF-α.
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- Journal of Inflammation Research, 2025, v. 18, p. 2879, doi. 10.2147/JIR.S497166
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- Article
Effects of Baicalin on Gout Based on Network Pharmacology, Molecular Docking, and in vitro Experiments.
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- Journal of Inflammation Research, 2025, v. 18, p. 1543, doi. 10.2147/JIR.S480911
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- Article
Antimicrobial Activity and Metabolomic Analysis of Linalool Against Pathogenic Bacteria Methicillin-Resistant Staphylococcus aureus.
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- Infection & Drug Resistance, 2025, v. 18, p. 731, doi. 10.2147/IDR.S491358
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- Article
Deciphering the mechanism of action of Chaihu-Astragalus compound in the management of alcoholic liver fibrosis: A network pharmacology and molecular docking approach.
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- Journal of Chinese Pharmaceutical Sciences, 2025, v. 34, n. 2, p. 163, doi. 10.5246/jcps.2025.02.013
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- Article
Evaluating the therapeutic potential of 4-hydroxyflavanes diastereomers derivatives against (MetAP2) for anti-cancer therapy: a molecular docking study.
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- Chemical Product & Process Modeling, 2025, v. 20, n. 1, p. 101, doi. 10.1515/cppm-2024-0098
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- Article
Study on the Molecular Mechanism of Baicalin Phosphorylation of Tau Protein Content in a Cell Model of Intervention Cognitive Impairment.
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- Neuropsychiatric Disease & Treatment, 2025, v. 21, p. 309, doi. 10.2147/NDT.S482362
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- Article
CellMsg: graph convolutional networks for ligand–receptor-mediated cell-cell communication analysis.
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- Briefings in Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1093/bib/bbae716
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- Article
Integrating experimental and computational methods to uncover the anti-inflammatory, anti-nociceptive and antioxidant properties of Alchemilla vulgaris.
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- Phytothérapie, 2024, v. 22, n. 6, p. 274, doi. 10.3166/phyto-2024-0421
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- Article
Phytochemical synergies in BK002: advanced molecular docking insights for targeted prostate cancer therapy.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1504618
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- Article
A dataset for machine learning-based QSAR models establishment to screen beta-lactamase inhibitors using the FARM -BIOMOL chemical library.
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- BMC Research Notes, 2025, v. 18, n. 1, p. 1, doi. 10.1186/s13104-025-07159-6
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- Article
Alpha-glucosidase inhibitory activities of furanoflavonoids isolated from Pongamia pinnata : DFT calculation, molecular modelling and in vitro studies.
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- Natural Product Communications, 2025, v. 20, n. 2, p. 1, doi. 10.1177/1934578X251321051
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- Article
Gigantol, a promising natural drug for inflammation: a literature review and computational based study.
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- Natural Product Research, 2025, v. 39, n. 5, p. 1241, doi. 10.1080/14786419.2024.2340042
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- Article
Indole alkaloids from endophytic fungus Robillarda sessilis and their antibacterial activity.
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- Natural Product Research, 2025, v. 39, n. 5, p. 1156, doi. 10.1080/14786419.2023.2297853
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- Article
Isolation and in silico investigation of cannflavins from Cannabis sativa leaves as potential anti-SARS-CoV-2 agents targeting the Papain-Like Protease.
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- Natural Product Research, 2025, v. 39, n. 5, p. 1081, doi. 10.1080/14786419.2023.2294111
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- Article
In Vitro COX Inhibitory Activity, LC–MS Analysis and Molecular Docking Study of Silene vulgaris and Stellaria media.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1009, doi. 10.1007/s12013-024-01533-0
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- Article
Exploring Holy Basil's Bioactive Compounds for T2DM Treatment: Docking and Molecular Dynamics Simulations with Human Omentin-1.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 793, doi. 10.1007/s12013-024-01511-6
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- Article
Molecular Modeling Studies of Similar Molecules to Selective Estrogen Receptor Degrader Elacestrant as Inhibitors of SARS-COV-2.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 741, doi. 10.1007/s12013-024-01506-3
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- Article
Structural Insight on Interaction of NMDA receptor with fentanyl, ketamine and Isoflurane: A Computational Study to Unravel Mode of Binding.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 669, doi. 10.1007/s12013-024-01499-z
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- Article
Active Components of Wen Fei Fu Yang Qu Tan Fang and its Molecular Targets for Chronic Obstructive Pulmonary Disease Based on Network Pharmacology and Molecular Docking.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 657, doi. 10.1007/s12013-024-01498-0
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- Article
Correction: In Silico Investigation against Inhibitors of Alpha-Amylase Using Structure-based Screening, Molecular Docking, and Molecular Simulations Studies.
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- 2025
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- Correction Notice
Molecular Dynamics Simulation Studies of Beta-Glucogallin and Dihydro Dehydro Coniferyl Alcohol from Syzygium cumini for its Antimicrobial Activity on Staphylococcus aureus.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 599, doi. 10.1007/s12013-024-01489-1
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- Article
Exploring the Anticancer Potential of Furanpydone A: A Computational Study on its Inhibition of MTHFD2 Across Diverse Cancer Cell Lines.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 437, doi. 10.1007/s12013-024-01474-8
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- Article
德国小蠊钠离子通道 V295N 突变对 α-蝎毒素 LqhαIT 敏感性的影响.
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- Chinese Journal of Pesticide Science / Nongyaoxue Xuebao, 2025, v. 27, n. 1, p. 90, doi. 10.16801/j.issn.1008-7303.2024.0114
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- Article
Antimicrobial Activity, In Silico Analysis, and Molecular Docking Studies of An Iodide-Bridged Dimeric Palladium Complex: A Comprehensive Insight.
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- Malaysian Applied Biology, 2024, v. 53, n. 6, p. 143, doi. 10.55230/mabjournal.v53i6.1
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- Article
MUSHROOM DERIVED COMPOUNDS UNVEILED NARINGIN AS A POTENTIAL MULTI-TARGETED ANTI-BREAST CANCER COMPOUND - AN IN-SILICO APPROACH.
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- Journal of Faculty of Pharmacy of Ankara University / Ankara Üniversitesi Eczacilik Fakültesi Dergisi, 2025, v. 49, n. 1, p. 21, doi. 10.33483/jfpau.1512113
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- Article
Molecular Docking, ADME Study, Synthesis, Characterization and Preliminary Antimicrobial Activity Evaluation of New Phenylalanine Derivatives of Sulfonamide.
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- Journal of Contemporary Medical Sciences, 2024, v. 10, n. 6, p. 443, doi. 10.22317/jcms.v10i6.1673
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- Article
Synthesis of modified Schiff base appended 1,2,4-triazole hybrids scaffolds: elucidating the in vitro and in silico α-amylase and α-glucosidase inhibitors potential.
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- Zeitschrift für Naturforschung. Section C: A Journal of Biosciences, 2025, v. 80, n. 3/4, p. 119, doi. 10.1515/znc-2024-0073
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- Article
In silico molecular modeling and in vitro biological screening of novel benzimidazole-based piperazine derivatives as potential acetylcholinesterase and butyrylcholinesterase inhibitors.
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- Zeitschrift für Naturforschung. Section C: A Journal of Biosciences, 2025, v. 80, n. 3/4, p. 85, doi. 10.1515/znc-2024-0068
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- Article
Chemical synthesis, in vitro testing, and in silico Nampt-based molecular docking of novel aniline aromatic ring-substituted 2-aminothiazole analogs.
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- Canadian Journal of Physiology & Pharmacology, 2025, v. 103, n. 3, p. 75, doi. 10.1139/cjpp-2024-0211
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- Article
New derivatives based on zerumbone scaffold as anticancer inhibitors: Synthesis, in vitro anticancer evaluation, docking, and MD simulation studies.
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- Journal of Chemical Research, 2025, v. 49, n. 1, p. 1, doi. 10.1177/17475198241312456
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- Article
Elucidating the molecular docking and binding dynamics of aptamers with spike proteins across SARS-CoV-2 variants of concern.
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- Frontiers in Microbiology, 2025, p. 1, doi. 10.3389/fmicb.2025.1503890
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- Article
A bibliometric and visualization analysis of the role of traditional Chinese medicine in cancer immunotherapy.
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- Frontiers in Immunology, 2025, p. 1, doi. 10.3389/fimmu.2025.1499026
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- Article
GNINA 1.3: the next increment in molecular docking with deep learning.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00973-x
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- Article
A computational exploration of the antioxidant potential of conjugated quinazolinone Schiff bases.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, 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. 11/12, 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. 11/12, 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