Antituberculosis potential of borrelidin derivatives: An in silico molecular docking and molecular dynamic approach
Abstract
Background: The present tuberculosis (TB) treatment requires a significant time commitment, often lasting from 6 months to 2 years, with strict daily adherence. Non-compliance leads to drug resistance and suboptimal outcomes. Present research indicates that borrelidin shows potential activity against Mycobacterium tuberculosis, including strains that are resistant to first-line medications. Borrelidin has shown remarkable activity against M. tuberculosis H37Rv, with a minimum inhibitory concentration value of 3.12 μg/mL. Therefore, investigating the inhibition activity of borrelidin derivatives was essential for finding new anti-TB candidates. Objectives: This study aims to investigate the effects of 31 borrelidin derivative compounds on M. tuberculosis proteins. Methods: Molecular docking studies were performed on 31 borrelidin compound designs to predict their activity against M. tuberculosis proteins. This was followed by molecular dynamics studies, molecular mechanics-general born-surface area (MM-GBSA), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties predictions. This method can yield the best activity predictions. Results: The docking result revealed that the 31 borrelidin derivatives had binding energies in a range of −8.90 to −10.43 kcaL/moL. These binding energies were higher than rifampin as the native ligand (−13.10 kcaL/moL). However, this is lower than isoniazid (−4.90 kcaL/moL), pyrazinamide (−4.70 kcaL/moL), and…
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