Docking of 100 Virtual Organic Compounds Against Mycobacterium tuberculosis: A Molecular Modeling Study

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Ali Jabbar Radhi, Ihsan Alrubaie, Ahmed Thamer Salim, Hayder Ghanim Chfat, Hussein Abdulkadhim Hasan

Abstract

In this study, molecular-docking techniques were used to evaluate the effectiveness of a group of virtual compounds against Mycobacterium tuberculosis with selected protein targets(6p9k) using RCSB PDB database agglutination studies (molecular docking). Virtual molecular structures were taken from the ZINC database (100 organic molecular), They were selected based on the stereo symmetry of the Co-crystallized Ligand, as well as the shape of the pocket in the protein and their ability to bind to target proteins was evaluated by simulating molecular docking. The research results showed that 17 virtual compounds show strong and potential binding to binding sites on proteins, suggesting they could be used as alternative medicines. This study provides valuable insights into the design of virtual organic compounds and the evaluation of their effectiveness using molecular modeling techniques, contributing to developing new drug discovery strategies.

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