Molecular docking studies and anti-snake venom metalloproteinase activity of Thai mango seed kernel extract

Molecules. 2009 Aug 27;14(9):3198-213. doi: 10.3390/molecules14093198.

Abstract

Snakebite envenomations cause severe local tissue necrosis and the venom metalloproteinases are thought to be the key toxins involved. In this study, the ethanolic extract from seed kernels of Thai mango (Mangifera indica L. cv. 'Fahlun') (Anacardiaceae) and its major phenolic principle (pentagalloylglucopyranose) exhibited potent and dose-dependent inhibitory effects on the caseinolytic and fibrinogenolytic activities of Malayan pit viper and Thai cobra venoms in in vitro tests. molecular docking studies revealed that the binding orientations of the phenolic principles were in the binding pockets of snake venom metalloproteinases (SVMPs). The phenolic principles could form hydrogen bonds with the three histidine residues in the conserved zinc-binding motif and could chelate the Zn(2+) atom of the SVMPs, which could potentially result in inhibition of the venom enzymatic activities and thereby inhibit tissue necrosis.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Antivenins / chemistry
  • Antivenins / metabolism*
  • Binding Sites
  • Caseins / antagonists & inhibitors
  • Cattle
  • Crotalid Venoms / chemistry
  • Elapid Venoms / chemistry
  • Fibrinogen / antagonists & inhibitors
  • Glycoproteins / chemistry
  • Ligands
  • Mangifera / chemistry*
  • Metalloproteases / antagonists & inhibitors*
  • Models, Molecular*
  • Plant Extracts / chemistry
  • Plant Extracts / pharmacology*
  • Protein Conformation
  • Seeds / chemistry*
  • Snake Venoms / enzymology*
  • Thailand

Substances

  • Antivenins
  • Caseins
  • Crotalid Venoms
  • Elapid Venoms
  • Glycoproteins
  • Ligands
  • Plant Extracts
  • Snake Venoms
  • rhodostoxin protein, Calloselasma rhodostoma
  • Fibrinogen
  • Metalloproteases
  • kaouthiagin