MOLECULAR DOCKING STUDY OF HENTRIACONTANE FOR ANTICANCER AND ANTITUBERCULAR ACTIVITY
نویسندگان
چکیده
Objective: The present study discusses the molecular docking of Hentriacontane for its Anti-tubercular and Anti-cancer activity. Methods: Two protein targets were selected their structures taken from RCSB Protein Data Bank in PDB format. Preparation proteins was done using Discovery Studio 2021 Client. structure drawn ChemDraw 20.0 saved Mol Molecular performed PyRx software. 3D 2D interactions visualized by Results: has docked against proteins, namely Extra-cellular regulated kinase–2 (ERK-2; ID: 3QYW) Shikimate kinase (PDB 1ZYU). compound shown best binding score (-10.4 kcal/mol), (-7.4 kcal/mol) than standard drugs. Conclusion: Docking indicates that could be an effective inhibitor under study. Hence, may considered a lead molecule further investigation analogues help development novel drugs treatment breast cancer tuberculosis.
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ژورنال
عنوان ژورنال: International journal of chemistry research
سال: 2022
ISSN: ['0976-5689']
DOI: https://doi.org/10.22159/ijcr.2022v6i4.208