Molecular Docking Studies on NarK2, NarX, HspX and DosR proteins. Bioinformatics Analysis and Prediction of Anti-tuberculosis Natural compounds

      Аннотация: Tuberculosis (TB) is a bacterial infection which spreads through the lymph nodes and blood stream and it mainly affects the lungs. TB is mainly caused by the bacterial pathogen, Mycobacterium tuberculosis which spreads infection from one person to another through tiny droplets released into the air via cough and sneezes. Most of the people who were exposed to TB never developed symptoms in their early stages, because the Mycobacterium tuberculosis survives in an inactive form in the body for the longer period. Through literature survey, four persistence tuberculosis proteins were identified and they were also found to possess drug resistance towards currently available synthetic tuberculosis drugs. Current study focuses on few natural anti-tuberculosis compounds from various plants which possess potential inhibitory activity against multi-drug resistant TB. Further they were screened for its druglikness properties using Lipinski rule of five. The compounds which satisfied the rule were further subjected to docking studies with four persistent tuberculosis proteins. The result of the docking studies revealed the inhibitory mechanism of the compounds towards the target proteins.

Ключевые слова: Computer Aided Drug Designing, Natural products, Tuberculosis, Lipinski's rule of five