Ethyl Iso-allocholate from a Medicinal Rice Karungkavuni Inhibits Dihydropteroate Synthase in Escherichia coli: A Molecular Docking and Dynamics Study
Indian Journal of Pharmaceutical Sciences
Malathi, et al.: E. coli DHPS Inhibition by Ethyl Isoallocholate 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 attempted to identify a novel inhibitor for the dihydropteroate synthase from a medicinal rice variety Karungkavuni. The
... Karungkavuni. The phytochemical composition of the rice Karungkavuni was analysed through gas chromatography-mass spectrometry. The isolated compounds with reported antimicrobial activity were subjected to molecular docking procedures to understand the binding behaviour of the ligands with the target. These analyses revealed that ethyl iso-allocholate and 9,12,15-octadecatrienoic acid-2,3-dihydroxypropyl ester were the best binding compounds. Molecular dynamics studies revealed dihydropteroate synthase-ethyl iso-allocholate complex was more stable than other ligands throughout the simulation. Our study demonstrated that ethyl iso-allocholate isolated from Karungkavuni could serve as a potent inhibitor of dihydropteroate synthase.