Investigation of the anti-TB potential of selected alkaloid constituents using a molecular docking approach

Abstract

Mycobacterium tuberculosis, the leading bacterial killer disease worldwide, causes Human tuberculosis (TB). In this study, we used a molecular docking approach to investigate the interactions between selected alkaloids and proteins MtPanK, MtDprE1 and MtKasA involved in physiological functions which are necessary for the bacteria to survive and cause disease. The best docking scores indicates the highest ligand protein binding and specific interactions were studied to understand the nature of intermolecular bonds. Shermilamine B showed a docking score of -8.5kcal/mol which was higher than the standard TLM score. Brachystamide B showed a docking score of –8.6 kcal/mol which was higher than the standard ZVT score. Monoamphilectine A showed a score of -9.8kcal/mol which is higher than the standard score of 0T4.These three given compounds or alkaloids had given docking scores which were superior to the control inhibitors and represent the opportunity of in vitro biological evaluation and of anti-TB drug design.