Isolation and characterization of bioactive compounds of <i>Clematis gouriana</i> Roxb. ex DC against snake venom phospholipase A₂ (PLA₂) computational and <i>in vitro</i> insights

<p>Bioactive compounds were isolated from <i>Clematis gouriana</i> Roxb. ex DC. The compounds were separated, characterized, the structures elucidated and submitted to the PubChem Database. The PubChem Ids SID 249494134 and SID 249494135 were tested against phospholipases A₂ (PLA₂) of <i>Naja naja</i> (Indian cobra) venom for PLA₂ activity. Both the compounds showed promising inhibitory activity; computational data also substantiated the results. The two compounds underwent density functional theory calculation to observe the chemical stability and electrostatic potential profile. Molecular interactions between the compounds and PLA₂ were observed at the binding pocket of the PLA₂ protein. Further, this protein–ligand complexes were simulated for a timescale of 100 ns of molecular dynamics simulation. Experimental and computational results showed significant PLA₂ inhibition activity.</p