Molecular docking simulation of Bioactive Compounds from Curcuma longa against Helicobacter pylori

Abstract

Peptic ulcers are open sores that form on the lining of the stomach and upper small intestine and the primary causative pathogen is Helicobacter pylori. In this research, the inhibitory activities of bioactive compounds from Curcuma longa, against H. pylori (8H52) were studied. Eighty-three significant bioactive compounds were selected from the Zinc database and were initially screened using absorption, distribution, metabolism, excretion, and toxicity properties based on compliance with the Pfizer rule. Molecular docking studies were carried out with specific docking site dimensions of values x: -37.3658, y: -4.1028, and z: -22.8563, to identify the binding affinities and interactions. Ten phytoconstituents scored binding affinities between -7.8 and -10.1 kcal/mol. When compared to the control drug omeprazole (-8.8 kcal/mol), the compounds curcumin pyrazole (-10 kcal/mol), 4'-O-methylcatechin (-9.5 kcal/mol), and curcumin (-9.3 kcal/mol) displayed significant binding affinities and good interactions with alanine, valine, aspartic acid and glutamic acid amino acids respectively forming H-bonds with the phytochemicals. These results indicate that curcumin pyrazole, 4'-O-methylcatechin, and curcumin from C. longa can be used as potential inhibitors for H. pylori against peptic ulcers with no adverse effects.

Keywords:    Helicobacter pylori; Peptic ulcers; Bioactive compounds; Molecular docking; Curcumin pyrazole