In silico analysis of the efficacy of some natural compounds as antituberculosis agents

Abstract

Tuberculosis (TB) remains a disease of global importance with approximately two million deaths annually worldwide. Effective treatment of TB has been hampered by the emergence of drug resistant strains of <em>Mycobacterium tuberculosis</em>. Natural products have a proven global history of treating TB diseases and ailments. Available vast reservoir of chemically diverse natural products that provide new templates for drug design can be scrutinized and the most efficient may be chosen by molecular docking studies with the TB proteins. In the present study, an attempt has been made to find out a potential natural product to inhibit <em>M. tuberculosis – </em>protein kinase B (PknB) protein by molecular docking method. Docking has been performed for around 40 natural products against <em>M. tuberculosis </em>– PknB protein target to determine their potentiality against TB diseases. The anti-TB ability has been analysed in terms of binding energy. The results indicate that 80% of the natural products (B.E ≥ -7 kcal/mol) under study, exhibit good anti-TB activity. It is known that most of the natural product under study is found to possess greater binding activity than that of the conventional anti-TB drugs.