IDENTIFICATION OF LEAD COMPOUNDS WITH COBRA VENOM NEUTRALISING ACTIVITY IN THREE INDIAN MEDICINAL PLANTS

Objective: To evaluate the efficacy of Cobra venom neutralizing activity and demonstrate the mode of molecular mechanism of drug activity of chemical molecules present in Vitex negundo L., Curcuma longa L., and Acorus calamus L. through docking method. Methods: Fourteen Cobra venom proteins such as Phospholipase A2, Long neurotoxin 1, Long neurotoxin 2, Long neurotoxin 3, Long neurotoxin 4, Long neurotoxin 5, Acetylcholinesterase, L-aminoacid oxidase, Cobramin A, Cobramin B, Cytotoxin 3, Cobrotoxin, Serine protease and Proteolase were used as receptor molecules and total 125 phytochemicals, (V. negundo - 35, C. longa – 47 and A. calamus – 43) having molecular weight 700g/mol were used as ligands. The structures of the receptor molecules were retrieved from PDB and SWISSMODEL repository and those structures which were not available in databases were created through SWISSMODEL. Similarly, structures of the ligands were retrieved from open access chemical databases and those structures which were not available in databases were drawn using ChemSketch and three dimensional (3D) structures were created using CORINA. The active residues of the receptor molecules were detected using Pocket-Finder and Q-Site Finder. Docking was carried out using Autocock 4.2. Results: Analysis of the docked results based on free energy of binding revealed that A. calamus contained potential lead molecules for neutralizing all Cobra venom proteins. While in C. longa and in V. negundo contained molecules with inhibitory activity on all venom proteins except long neurotoxins. Conclusion: The overall results substantiate the traditional use of these plants as antidote to cobra venom. Further study in biological system will contribute novel anti-cobra venom drugs.