Investigation on Phyto‐active Constituent of Clerodendrum paniculatum as Therapeutic Agent against Viral Diseases

• Published in: ChemistrySelect (Weinheim) 2023-01, Vol.8 (4), p.n/a
• Main Authors: Prathima, T. S., Ahmad, Md. Gulzar, Karuppasamy, Ramanathan, Chanda, Kaushik, Balamurali, M. M.
• Format: Article
• Language: English
• Subjects: C. paniculatum; Computational Chemistry; COVID-19; inhibitors; pharmacokinetics; therapeutics
• ISSN: 2365-6549; 2365-6549
• DOI: 10.1002/slct.202203932

The ability of alcohol extracted constituents from the leaves of Clerodendrum paniculatum to inhibit SARS‐CoV‐2 was investigated through various computational methods like docking, molecular dynamic simulations and pharmacokinetic predictions. Of the various active constituents, quercetin was identified as a potent inhibitor that can bind strongly to the active site of main protease (Mpro) and spike protein of the virus with respective binding free energy of −41.07 and −40.76 kcal mol−1. Molecular dynamic simulations also supported the binding interactions by the presence of strong hydrogen bonding interactions with the key residues in the binding pocket of the target protein. The results were ascertained experimentally by evaluating the inhibition potential of the extract against spike and Mpro proteins of SARS‐CoV‐2. The potential of the solvent extracts of Clerodendrum paniculatum is evaluated for the therapeutics of SARS‐CoV‐2 by computational methods. The interactions revealed that His164, Glu166 and Thr190 of main protease formed 4 hydrogen bonds while Ala371 of spike protein formed 2 hydrogen bonds with quercetin.