IN SILICO MOLECULAR DOCKING ANALYSIS OF PHYTOCONSTITUENTS OF ANGAYA CHOORANAM AGAINST ULCER TARGET H PYLORI UREASE

Abstract

Background: Angaya Chooranam is a Siddha classical formulation that has been analyzed for its potential role in the management of Peptic Ulcer Disease (PUD). Peptic Ulcer Disease is strongly linked to chronic colonization by Helicobacter pylori (H. pylori). The bacterial enzyme urease plays a pivotal role in survival and pathogenesis by neutralizing gastric acid through urea hydrolysis. Rising antibiotic resistance against conventional therapies necessitates alternative therapeutic candidates. Angaya Chooranam is a traditional Indian Siddha polyherbal formulation widely prescribed for gastrointestinal disorders, yet its molecular level mechanisms against H. pylori targets remain unexplored.

Objective: This study evaluated the in silico inhibitory potential, binding affinities, and molecular interactions of key phytoconstituents present in the Angaya Chooranam against the catalytic domain of H. pylori urease (PDB ID: 1E9Y).

Methods: Bioactive phytoconstituents were retrieved from the Angaya Chooranam. The 3D crystal structure of H. pylori urease was retrieved from the Protein Data Bank, prepared by removing water molecules and heteroatoms, and adding missing hydrogen atoms. Molecular docking studies were performed using AutoDock Vina. The core amino acids targeted were

LYS-445 and VAL-473, TYR-475.

Results: The computational analysis demonstrated that selected phytochemicals, including Ferulic acid, Violaxanthin, Thymol, Quercetin, Ajoene, exhibited 2 to 3 significant interactions with the core active amino acid residues of H pylori Urease. Theses interactions suggest a potential therapeutic agent for the management of peptic ulcer disease.

Conclusion: The findings provide computational validation for the traditional clinical use of Angaya Chooranam in peptic ulcer management. The identified lead phytochemicals represent promising natural urease inhibitors that permit further in vitro and in vivo experimental validation for novel anti-ulcer drug development.