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    Glossary Molecular Docking

    method predicting how molecules fit and interact together

    Molecular docking is a method used in computational biology to predict how two molecules, such as a drug and its target protein, fit together. Imagine it like a 3D puzzle where scientists use computer simulations to see how well the pieces (molecules) align and interact, which helps in designing effective medications.

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    Research 30 of 1000+

    1. Experimental, molecular docking investigations and bioavailability study on the inclusion complexes of finasteride and cyclodextrins Drug Design Development and Therapy · 2017 · 23 citations
    2. Molecular Docking Studies and ADME Prediction of Novel Isatin Analogs with Potent Anti-EGFR Activity Medicinal chemistry · 2014 · 15 citations
    3. Docking and Molecular Dynamics Identify Leads against 5 Alpha Reductase 2 for Benign Prostate Hyperplasia Treatment Journal of Chemistry · 2023 · 10 citations
    4. Computer-Aided Designing Peptide Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase Combined Molecular Docking and Molecular Dynamics Simulation Molecules · 2023 · 9 citations
    5. Molecular docking simulation studies on potent butyrylcholinesterase inhibitors obtained from microbial transformation of dihydrotestosterone Chemistry Central Journal · 2013 · 8 citations
    6. Molecular docking studies and ADME-Tox prediction of phytocompounds from Merremia peltata as a potential anti-alopecia treatment Journal of advanced pharmaceutical technology & research · 2021 · 7 citations
    7. Synthesis, biological evaluation and molecular docking of 4-Amino-2H-benzo[h]chromen-2-one (ABO) analogs containing the piperazine moiety Bioorganic & medicinal chemistry · 2019 · 7 citations
    8. Discovery of novel 5α-reductase type II inhibitors by pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulations Molecular Simulation · 2014 · 5 citations
    9. Active Antialopecia Chemical Identification of Merremia peltata Leaves and Computational Study toward Androgen Receptor Using Molecular Docking and Molecular Dynamic Simulation The Scientific World Journal · 2022 · 4 citations
    10. HPLC characterization, molecular docking, QSAR and molecular dynamics simulation of Alstonia boonei phytochemical analogs as potent 5-alpha reductase inhibitors Discover Chemistry. · 2025 · 2 citations
    11. Anti-Alopecia Activity of Coumarin Derivatives Isolated from Merremia peltata Leaves and Computational Study of Their Binding to Androgen Receptors Using Molecular Docking and Molecular Dynamic Simulation Pharmaceuticals · 2023 · 2 citations
    12. Exploring the Mechanisms and Molecular Targets of Taohong Siwu Decoction for the Treatment of Androgenetic Alopecia Based on Network Analysis and Molecular Docking Clinical, Cosmetic and Investigational Dermatology · 2022 · 1 citations
    13. Hair Growth-Supporting and Follicle-Protective Potential of a Botanical-Based Supplement Ingredient: In Vitro, Ex Vivo, and Molecular Docking Studies Biomolecules · 2026
    14. COMPUTER-AIDED ANALYSIS OF FENUGREEK PHYTOCONSTITUENTS FOR PHARMACOLOGICAL ACTIVITIES USING PHYTOCHEMICAL SCREENING AND MOLECULAR DOCKING APPROACHES Genetics and Molecular Research · 2026
    15. A Review on Curcumin-Piperine Synergy in Alopecia: Phytochemical Profiling, Molecular Docking and Network Pharmacology Approaches Zenodo (CERN European Organization for Nuclear Research) · 2026
    16. A Review on Curcumin-Piperine Synergy in Alopecia: Phytochemical Profiling, Molecular Docking and Network Pharmacology Approaches Zenodo (CERN European Organization for Nuclear Research) · 2026
    17. Exploring the mechanism of stigmasterol against androgenetic alopecia using geometry optimization, network pharmacology, molecular docking, and molecular dynamics studies Scientific Reports · 2026
    18. Molecular Docking Studies and ADME-Tox Prediction of Phytocompounds from Lycopersicon esculentum mill. as a Drug Candidate for Alopecia Treatment Jurnal Pharmascience · 2026
    19. Metabolic pathway of Cis-UCA upon Ultraviolet B (UVB) exposure using ¹H Nuclear Magnetic Resonance (NMR) spectroscopy, Molecular Docking and cell viability of human keratinocytes (HaCaT) cell lines UiTM Institutional Repositories (Universiti Teknologi MARA) · 2026
    20. Network pharmacology, molecular docking, and dynamics reveal the mechanisms of Hejie Shengfa Decoction against alopecia areata Medicine · 2026
    21. GC–MS Profiling, Antioxidant, Enzyme Inhibition, Molecular Docking, and ADME Investigation of the <i>n</i> ‐Hexane Extract and the Essential Oil of <i>Platycladus orientalis</i> (L.) Franco Fruits Chemistry & Biodiversity · 2026
    22. Use of network pharmacology and molecular docking to explore the mechanism of action of betulinic acid in the treatment of alopecia In Silico Research in Biomedicine · 2026
    23. Molecular Docking and Molecular Dynamics Analysis of Phytochemical Compounds from Nutmeg Fruit (Myristica fragrans Houtt.) on Androgen Receptor (4K7A) as Anti-Alopecia Therapy Fullerene Journal of Chemistry · 2025
    24. Repurposing FDA approved drugs for psoriasis indications through integrated molecular docking, one-SVM algorithm, and molecular dynamics simulation approaches Scientific Reports · 2025
    25. Preparation, Characterization and Molecular Docking Study of some New Pyrazole Derivatives Derived from 2-Mercaptobenzothiazole. Mağallaẗ ʻulūm al-rāfidayn · 2025
    26. Thiadiazole chitosan conjugates as a novel cosmetic ingredient for rinse-off hair conditioners: design, formulation, characterization and in silico-molecular docking studies BMC Chemistry · 2025
    27. Studi Molecular Docking Aktivitas Anti Alopecia pada Senyawa yang Terkandung dalam Daun Dadap Serep (Erythrina subumbrans (Hassk.) Merrill) FASKES Jurnal Farmasi Kesehatan dan Sains · 2025
    28. Role of DNA Methylation in the Pathogenesis of Skin Disorders: Mechanisms, Inhibitors of Methylation‐Related Enzyme, and Molecular Docking Studies BioMed Research International · 2025
    29. Molecular Docking Studies and ADME-Tox Prediction of Phytocompounds from Punica granatum Peel as a Potential Anti-Alopecia Treatment EAS Journal of Pharmacy and Pharmacology · 2024
    30. Molecular docking of Vitamin D3 Receptor (VDR) with potential herbal substance as ligand to prevent excessive hair loss in menopausal women Indonesian Journal of Medical Chemistry and Bioinformatics · 2022