Abstract

WRIGHTIA TINCTORIA (ROXB.) R.BR. A PLANT CONTAINS PHYTOCHEMICALS SHOWING ANTIVENOM PROPERTY BY EXPLORING ELAPID AND VIPER VENOM NEUTRALIZATION POTENTIAL BASED ON MOLECULAR DOCKING. AN IN SILICO APPROACH.

S. Sivaraj*, K. Alageswari, S. Rangaraj, A. Suguna

Abstract

Snakebite envenomation listed as a neglected tropical disease by World health Organisation (WHO). In the current study, we employed an in silico approach to assess bioactive compounds from Wrightia tinctoria (Roxb.) R.Br. as potential antivenom agents using key venom target protein phospholipase A2 (6Q42) and metalloproteases (2E3X). All the selected bioactive molecules showed very good binding energy than the positive control varespladib (-8.54 kcal/mol) and marimastat (-6.09 kcal/mol) except chlorogenic acid, ruitin and tryptanthrin. It was found that the ligand ursolic acid scored more negative binding energy -9.16 kcal/mol, -13.94 kcal/mol towards phospholipase A2 (6Q42) and metalloproteases (2E3X) respectively. The bioavailablity score reveals that the selected bioactive molecules have ideal oral bioavailablity except ruitin and chlorogenic acid.

Keywords: ●Wrightia tinctoria (Roxb.) R.Br. ● Phospholipase A2 (6Q42) ● Metalloproteases (2E3X) ● Antivenom, ●Elapids, ●Viper.