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

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 A 2 (PLA 2 ) of Naja naja (Indian cob...

Full description

Saved in:
Bibliographic Details
Published in:Journal of biomolecular structure & dynamics 2017-07, Vol.35 (9), p.1936-1949
Main Authors: Muthusamy, Karthikeyan, Chinnasamy, Sathishkumar, Nagarajan, Subbiah, Sivaraman, Thirunavukkarasu, Chinnasamy, Selvakumar
Format: Article
Language:English
Subjects:
anti-venom
DFT
MD simulation
molecular docking
Naja naja
PLA
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 A 2 (PLA 2 ) of Naja naja (Indian cobra) venom for PLA 2 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 PLA 2 were observed at the binding pocket of the PLA 2 protein. Further, this protein-ligand complexes were simulated for a timescale of 100 ns of molecular dynamics simulation. Experimental and computational results showed significant PLA 2 inhibition activity.
ISSN:0739-1102
1538-0254
DOI:10.1080/07391102.2016.1202862