Molecular Docking Studies of Siddha Herbal Formulations <i>Keezharnelli Choornam</i> and <i>Kalarchi Choornamon</i> CYP-17α -Hydroxylase for the Treatment of Polycystic Ovarian Syndrome

Background: Molecular docking has several uses in Siddha medicine, notably in herbal formulations. For Kalarchi choornam and Keezharnelli choornam, this molecular docking experiment has been conducted. Aim: Through molecular docking tests, the current study seeks to scientifically establish the effectiveness of Kalarchi and Keezharnelli choornam in treating polycystic ovarian syndrome and to identify the primary component interaction with CYP-17-hydroxylase. Methods: Auto dock 4 was used to perform docking calculations. By creating a hydrogen bond with the targets essential amino acids (Ala105, Arg239, and Asn202), phytocomponents block the PDB - 3RUK enzyme CYP-17-hydroxylase activity. These amino acid residues are in charge of substrate and inhibitor binding. Therefore, phytochemicals that block the target enzyme CYP-17-hydroxylase may be helpful in the treatment of PCOS. Results: The bioactive compounds discovered in Kalarchi and Keezharnelli choornam, including piperine, campesterol, beta-sitosterol, linoleic acid, and piperic acid, bind strongly to the target enzyme CYP-17-hydroxylase. Conclusion: The study shows that these compounds may alleviate PCOS by inhibiting the enzyme CYP-17-hydroxylase, reducing the pathogenesis of PCOS.