Computer-aided identification of Mycobacterium tuberculosis resuscitation-promoting factor B (RpfB) inhibitors from Gymnema sylvestre natural products

• DOI: 10.3389/fphar.2023.1325227
• Publication Date: 2023-11-29T05:44:35Z
• Authors: Mohibullah Shah; Fatiha Khan; Iqra Ahmad; Cun-Liang Deng; Asia Perveen; Anwar Iqbal; Umar Nishan; Aqal Zaman; Riaz Ullah; Essam A. Ali; Ke Chen
• Keywords: Gymnema sylvestre

Tuberculosis (TB), an infectious disease caused by multi-drug resistant Mycobacterium tuberculosis (Mtb), has been a global health concern. Mtb affects over third of the world’s population, causing two million deaths annually due to its dormancy and propensity spread infection during this period. Resuscitation-promoting factor B (RpfB) plays pivotal role in growth dormant periods, making it critical target for eliminating curing TB. Gymnema sylvestre is famous medicinal plant with several properties, including antimicrobial activity; however, therapeutic potential various reported metabolites against not yet explored. The aim study was explore natural products G . RpfB Mtb. A total 131 secondary were collected virtually screened RpfB. We particularly targeted Glu292 residue as crucial catalysis protein. From our in-house library, 114 compounds showed binding affinity higher than standard drug. stability top three lead further confirmed through MD simulation analysis. Drug likeness analyses indicated that ten hits had zero violations Lipinski rule five. In addition, pharmacokinetics, toxicity, prediction revealed are devoid toxicity do affect human proteins. Additionally, they reflect multifaceted approach anti-TB agents. Our selected only exhibit molecular properties favoring physiological compatibility but also enhancing their efficacy candidates. investigated here worthy experimental validation discovery novel treatments Further, provides promising avenue research on pharmacological G. sylvestre.