Screening of Phytochemicals from Derris indica for Antimycobacterial Potential using Molecular Docking Analysis

Abstract

Mycobacterium tuberculosis, responsible for causing tuberculosis (TB) in humans, continues to pose a significant worldwide threat, causing extensive fatalities as the most prominent bacterial disease and urgent attention is required to develop novel anti-TB drugs. Throughout the history of medicine, natural remedies have consistently held a vital position, offering valuable references for the development of new drugs. The present study aimed to screen phytoconstituents of Derris indica as inhibitors of protein kinase B, an enzyme critical for cell wall synthesis of Mtb using in silico approach. Molecular docking of phytochemical library of D. indica against PknB was carried out to explore binding interactions, alongwith in silico toxicity prediction of the phytoconstituents. The shortlisted phytoconstituents demonstrated favorable pharmacokinetic characteristics suitable for oral absorption and met the criteria set by Lipinski's rule of five, indicating their potential as drug candidates. Six compounds (Pongaflavanol, Kaempferol, Quercetin, Karanjin, Ovaliflavanone A and Pongaglabrone) demonstrated significant binding interactions with the minimum binding energy ranging from -9.71 kcal/mol to -8.68 kcal/mol as compared with conventional synthetic drugs. These selected phytoconstituents may serve as valuable starting points for the future advancement of effective and safe antimycobacterial drug.