Molecular Docking Studies of Siddha Herbal Formulations on Cyp-17 Α- Hydroxylase for The Management of Polycystic Ovarian Syndrome (PCOS)

Abstract

Background:
In Siddha medicine, particularly herbal formulations, molecular docking has many applications. This molecular docking experiment has been performed for Kalarchi Choornam and Keezharnelli Choornam.

Aim and Objectives:
The current study aims to scientifically demonstrate the activity of Kalarchi choornam in managing polycystic ovarian syndrome through molecular docking experiments and to screen the lead component interaction on the CYP-17-hydroxylase.

Methodology:
Auto Dock 4 was used to perform docking calculations. The formation of a hydrogen bond between phytocomponents and the target's core amino acids (Ala105, Arg239, and Asn202) will inhibit the operation of the enzyme CYP-17-hydroxylase with PDB - 3RUK. These amino acid residues are functionally responsible for substrate and inhibitor binding. As a result, phytocomponents that inhibit the target enzyme CYP-17- hydroxylase may help treat Poly Cystic Ovarian Syndrome (PCOS).

Results and Conclusion:
The bioactive compounds discovered in Kalarchi Choornam, including Piperine, Campesterol, beta- sitosterol, linoleic acid, and Piperic acid, were found to bind strongly to the target enzyme CYP-17- hydroxylase. This shows that these compounds may alleviate PCOS by inhibiting the enzyme CYP-17- hydroxylase, reducing the pathogenesis of PCOS.