Abstract

IN SILICO MOLECULER DOCKING ANALYSIS OF PHYTOCONSTITUANTS OF GOKHRU AND TULSI AS AN ANTI-UROLITHIATIC AGENT

Astha Parmar, Harsh Shingala, Akshay Rangpariya, Harshit Rupapara and Manisha Kotadiya*

ABSTRACT

Objective: The mechanism approach as an anti-urolithiatic compound from Tribulus terrestris and ocimum tenuiflorum flavonoids had been carried out through molecular docking studies with two specific receptors; vasopressin2 receptor and mineralocorticoids receptor. Materials and Methods: The first stage of the in-silico study was the preparation of receptor and ligand targets obtained from Protein Data Bank (PDB) and PubChem. Docking using PyRx software, and Auto Dock software and Discovery Studio Visualizer is used for result analysis and visualization. Evaluation of docking studies is done by comparing binding activity scores and interactions between amino acid ligands and receptors. Results: The binding activity value as a docking score was obtained of ursolic acid -7.9 kcal/mol for interaction with the mineralo-corticoids receptor and vasopressin 2 receptor -9.4 kcal/mol. Conclusions: The binding affinity score of the docking can be concluded that the ursolic acid has potential activity as an anti-urolithiatic compound compared to other phytoconstituents through the inhibition mechanism of the two receptor targets, especially against vasopressin 2 receptors.

Keywords: Anti-urolithiatic, terrestris and ocimum tenuiflorum, Vasopressin 2 receptor and mineralocorticoid receptor, PyRx software, Auto Dock software, Discovery Studio Visualizer, Phytoconstituents.