Evaluation of Saraca asoca for its Anti‐Tubercular Potential via Molecular Docking and Molecular Dynamics Simulation Studies

• Published in: ChemistrySelect (Weinheim) 2023-03, Vol.8 (12), p.n/a
• Main Authors: Maurya, Satyamvada, Jain, Amita, Singh, Vineeta, Haque, Shafiul, Mishra, Bhartendu Nath
• Format: Article
• Language: English
• Subjects: ADMET; Antimycobacterial; MD Simulation; Saraca asoca; VapC2 protein
• ISSN: 2365-6549; 2365-6549
• DOI: 10.1002/slct.202204899

New treatment regimens against tuberculosis (TB), which is still a serious social problem, are urgently needed. Herein, the anti‐TB potential of methanolic extract of Saraca asoca (S. asoca) was evaluated against Mycobacterium tuberculosis (Mtb) H37Rv strain and ∼88 % inhibition was achieved. To explore the interaction of phytochemicals with the targets of mycobacteria, 13 phytochemicals of S. asoca were docked with 3 receptors of Mtb H37Rv viz VapC2, PPE41, and CarD. Among these phytochemicals, Epicatechol, Leucocynadin and Procynidin were found most effective against Mtb H37Rv VapC2 protein with docking energy of −9.92110, −9.77605 and −10.62900 kcal/mol, respectively. Isolariciresinol and Procynidin were effective against CarD (−8.18264 and −9.97703 kcal/mol, respectively) and PPE41 (docking energy −9.16713 and −11.59770 kcal/mol, respectively). ADMET properties suggested good bioavailability of the active compounds. Molecular dynamics simulation studies revealed that Epicatechol complex with VapC2 protein stabilized after 20 ns and can be further explored for its anti‐TB potential via cell‐based co‐culture assays and animal studies. REMA experiment suggests the antitubercular potential of methanolic extract of the bark of Saraca asoca. Further, the ADME properties, docking and MD simulation studies of phytocompounds of Saraca asoca reveal that the epicatechol content has the ability to inhibit three potential target proteins viz VapC2, PPE41, and CarD of Mtb and hence it can play a key role in the treatment of tuberculosis.