Computational Investigation of Plant-based Bioactive Compounds as Inhibitors against Tuberculosis

Abstract

The objective of the work is to identify a natural origin compound that could have an anti-tubercular effect, thereby preventing the infection in humans using computational approach. Our focus was to find a inhibitor for Enoylacyl carrier reductase enzyme and hence chemically diverse scaffolds from plants origin were selected. Admet parameters were performed for the compounds, and the top nine compounds among 50 compounds were found to be non-carcinogenic. The pharmacological predicted activity (Pa) of few compounds such as 14-Deoxy-11,12 didehydroandrographolide, Terflavin B, and Liquirtin was found to be more active when compared with that of the standard reference. Further more the synthesis of these active compounds derivatives can be investigated theoretical followed by its synthesis and evaluation by in vitro activity against the InhA could be of interest.