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