title: Isolation and characterization of bioactive compounds of Clematis gouriana Roxb. ex DC against snake venom phospholipase A2(PLA2) computational and in vitro insights.
abstract: Bioactive compounds were isolated from Clematis gouriana 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 Naja naja (Indian cobra) venom for PLA2activity. 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 PLA2were observed at the binding pocket of the PLA2protein. Further, this protein-ligand complexes were simulated for a timescale of 100 ns of molecular dynamics simulation. Experimental and computational results showed significant PLA2inhibition activity.
authors.affiliation: a Department of Bioinformatics , Alagappa University , Karaikudi 630004 , Tamil Nadu , India.
authors.forename: Karthikeyan
authors.identifier: http://orcid.org/0000-0001-7755-3381
authors.initials: K
authors.lastname: Muthusamy
authors.affiliation: a Department of Bioinformatics , Alagappa University , Karaikudi 630004 , Tamil Nadu , India.
authors.forename: Sathishkumar
authors.initials: S
authors.lastname: Chinnasamy
authors.affiliation: b Department of Chemistry , Sastra University , Thanjavur 613401 , Tamil Nadu , India.
authors.forename: Subbiah
authors.initials: S
authors.lastname: Nagarajan
authors.affiliation: c Department of Bioinformatics , Sastra University , Thanjavur 613401 , Tamil Nadu , India.
authors.forename: Thirunavukkarasu
authors.initials: T
authors.lastname: Sivaraman
authors.affiliation: d Faculty of Medicine, Department of Microbiology and Immunology , Misurata University , Misrata , Libya.
authors.forename: Selvakumar
authors.initials: S
authors.lastname: Chinnasamy
mesh_terms: D000818:Animals; D039324:Clematis / Q000737:chemistry*; D019295:Computational Biology; D008024:Ligands; D056004:Molecular Dynamics Simulation; D064801:Phospholipase A2 Inhibitors / Q000737:chemistry / Q000302:isolation & purification* / Q000494:pharmacology; D054467:Phospholipases A2 / Q000737:chemistry / Q000187:drug effects*; D010936:Plant Extracts / Q000737:chemistry / Q000302:isolation & purification* / Q000494:pharmacology; D011485:Protein Binding; D012910:Snake Venoms / Q000037:antagonists & inhibitors / Q000201:enzymology
chemical_list: D008024:Ligands; D064801:Phospholipase A2 Inhibitors; D010936:Plant Extracts; D012910:Snake Venoms; D054467:Phospholipases A2
keywords: DFT; MD simulation; Naja naja; PLA2; anti-venom; molecular docking