Abstract

IN-SILICO MOLECULAR DOCKING STUDIES OF SOME PIPERINE DERIVATIVES FROM BLACK PEPPER AS ANTI-ULCER AGENTS

G. Tamilarasi*, A. Abirami, R. V. Arun, G. Arun Kumar, M. Asha and L. Anisaa

ABSTRACT

This research paper presents an in-silico molecular docking study that explores the potential of piperine derivatives derived from Piper nigrum as anti-ulcer agents targeting the Helicobacter pylori urease enzyme. Peptic ulcers, primarily caused by H. pylori infection and NSAID use, pose significant health challenges globally. The study begins with drug likeness screening using Lipinski's Rule of Five, indicating that all ten piperine derivatives possess drug likeness properties. In silico toxicity assessment using the ORISIS toxicity predictor identifies compounds with potential toxicity concerns. Molecular docking simulations are conducted to evaluate the binding energy of the piperine derivatives with the Helicobacter pylori urease enzyme. Compound-4 (Coumaperine) exhibits a higher binding energy score than tinidazole, suggesting its potential as an alternative in combination with clarithromycin for H. pylori eradication. This study highlights the promising role of piperine derivatives as anti-ulcer agents and provides a computational framework for further exploration and development in the field of peptic ulcer disease.

Keywords: Peptic ulcers, Helicobacter pylori, piperine derivatives, molecular docking, drug likeness screening, in-silico toxicity assessment.