Molecular Docking and Biological Activity Prediction of Potential Phytochemical Inhibitors of Cyperus Rotundus L. Against Cobra Venom Metalloproteases

Snakebites are a serious concern in rural India, where anti-venom from sheep or horses is usually used to treat them. However, problems and adverse effects are common with this therapy. Alternative based on plant- antivenom should be developed to overcome the severity caused by the current snake bite treatment. In silico prediction methods are very effective in drug discovery, speeding up the drug delivery rate and offering essential tools for determining two-dimensional and three-dimensional structures of novel compounds isolated from Cyperus rotundus and evaluating their biological activities. The identified compounds from the GC-MS of the ethanolic tuber extracts of Cyperus rotundus L. was assessed for its drug-likeness and bioactivity potential by swissADME and Molinspiration tools. The compounds show positive effects in the ADME and drug-likeness predictions was subjected to molecular docking by iGEMDOCK software to analysis its efficiency in nullifying the effects of snake venom. This study used in-silico molecular docking to assess 20 bioactive compounds from Cyperus rotundus for their antivenin potential against snake venom metalloproteases. Stigmasterol had the highest binding energy (-106.20 kcal/mol), followed by Neoergosterol and Vitamin E. Drug-likeness and bioactivity analyses indicated several compounds could be suitable for drug development. The findings of the study show encouraging aspects that the compounds from Cyperus rotundus could be considered as potential lead compounds and further studies on these compounds will pave the way for developing these into anti-venom drugs in the future.