Ethyl Iso-allocholate from a Medicinal Rice Karungkavuni Inhibits Dihydropteroate Synthase in Escherichia coli: A Molecular Docking and Dynamics Study
Medical and Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore-632 014, Tamil Nadu, India.
Medical and Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore-632 014, Tamil Nadu, India. Email: [email protected]
Rice (Oryza sativa) is the grain of life. It is one among the main cereal crops and it is the staple food for most of the world’s population. Medicinal rice varieties have defensive and therapeutic properties against many human disorders. Drug resistance has become a major problem in recent years. Escherichia coli have developed resistance to most of the antibiotics including sulfonamides that target dihydropteroate synthase. In the present study, we attempt to identify a novel inhibitor for the dihydropteroate synthase from a medicinal rice variety – “Karungkavuni”. The phytochemical composition of the rice “Karungkavuni” is analyzed through Gas chromatography-mass spectrometry. The isolated compounds with reported antimicrobial activity are subjected to molecular docking procedures to understand the binding behaviour of the ligands with the target. Our analysis reveals that, ethyl iso-allocholate and 9,12,15-octadecatrienoic acid- 2,3-dihydroxypropyl ester as the best binding compounds. Molecular dynamics studies reveal dihydropteroate synthase-ethyl iso-allocholate complex is more stable than other ligands throughout the simulation. Our study demonstrates that ethyl iso-allocholate compound isolated from “Karungkavuni” can serve as a potent inhibitor for dihydropteroate synthase.