In silico studies for the identification of lead phytocompounds as Naja nigricollis venom antidote from selected Nigerian anti-snake venom plants

Abstract

Several plants used in traditional setting of Nigeria for the treatment of snake bites have been subjected to preliminary snake venom neutralization activity validation and some phytocompounds have been identified and isolated in their extracts. This research sought to identify lead phytocompounds as Naja nigricollis venom antidote from compounds identified in these plants that can be channeled in to anti-venom discovery pipeline. Relevant science data bases that include “Google Scholar”, “PubMed”, “PubmedCentral”, and “Science Direct” were searched for published works on anti-snake venom activities of Nigerian plants between the years of 2014-2024. Compounds isolated from such plants were downloaded from “PubChem” and subjected to molecular docking against the major venom proteins of Naja nigricollis three finger toxins (neurotoxin and cardiotoxin) and phospholipase A2 using PyRx and Discovery Studio. The top three hit compounds for each of the toxins were then subjected to ADMET analysis using Swiss-ADME and PROTOX-II to identify lead compound with the best drug likeness and safety property. Lead compounds identified were cabenegrin A-I, cabenegrin A-II, and lupeol for neurotoxin, cardiotoxin and phospholipase A2, respectively with their respective docking score as -5.7, -6.3 and -11.2 Kcal/mol, respectively. All the lead phytocompounds passed the Lipinski rule of five and have no probability of organ toxicity except for lupeol, which has a high probability of causing respiratory toxicity. The lead compounds identified in this study hold the potential of providing novel anti-snake venom. Thus, their activities can be validated through advanced techniques and channeled into the drug discovery pipeline.