Identification of novel compounds from Neocarya macrophylla against toxins from Naja nigricollis using computational approach

Envenomation resulting from snakebite especially N. nigricollis constitutes a frequent medical emergency in many tropical and sub-tropical countries. The unavailability and side effects associated with the only definitive treatment for snakebite victims necessitated the search for alternative available agents with lesser side effects. The aim of this study was to investigate the inhibitory action of compounds isolated from N. macrophylla against toxins (phospholipase A₂, neurotoxin and cardiotoxin) from Naja nigricollis venom using computational approach.

Phytochemical constituents of N. macrophylla (catechin, epicatechin, catechin-3-rhamnoside and quercetin) were screened against three toxins from N. nigricollis using AutoDock tools in PyRx software and post docking analysis was conducted using the Chimera 1.14 and BIOVIA Discovery studio visualizer 2020.

The results have shown that the compounds from N. macrophylla can bind with high affinity (ranging from -7.3 to -8.5 kcal/mol) to the active sites of phospholipase A₂ compared to the other toxins. The docking scores of the compounds against neurotoxin and cardiotoxin ranges from (-5.2 to 6. 6) and (-5.2 to 6.0), respectively.

The outcome of this study revealed that phytoconstituents from N. macrophylla can effectively inhibit toxins from N. nigricollis venom and thus could serve as lead compounds for further analysis.