Molecular dynamics studies on the arginine kinase protein of Aedes sollicitans: Against the natural chemical compound, Gedunin

Abstract

Plant extracts have, today, become an important additive in the food industry owing to the bioactive compounds present in them. They have antimicrobial and antioxidant activities which act as very good candidates to replace synthetic compounds. In this insilico study, we focus on Gedunin, a tetranortriterpenoid extracted from Azadirachta indica , the Indian neem tree, which inhibits the Arginine kinase present in Aedes sollicitans . The chemical structure of Gedunin was obtained from NCBI Pubchem chemical compound database for the purpose of drug docking. An automated drug docking server was used to analyse the binding interaction between Gedunin and arginine kinase protein. Gedunin directly interacts with the protein at various functional active sites. The results were analysed using molecular dynamic studies. In conclusion, we infer that natural products such as Gedunin can be effectively used to control havoc-causing species such as Aedes sollicitans. This has been proved using Insilico studies in our current research work