An Insilico Computational Screening of Siddha Formulation Kalingathy Thailam against Cyp- 17α-Hydroxylase in PCOS

Abstract

Background: PCOS is characterized by ovulatory failure, hirsutism, obesity, glucose intolerance, resistance to insulin, dyslipidemia and infertility. Siddha system of medicine has a worthwhile therapeutic effect in treating PCOS. The bioactive compounds of Kalingathy Thailam mentioned in Siddha literature was selected for evaluating their ability to inhibit CYP- 17α-hydroxylase. Objective: The study is aimed to perform the In Silico computational screening of the formulation Kalingathy Thailam against the target enzyme CYP-17 α -hydroxylase in PCOS. Methods: Autodock program was used against the target enzyme CYP-17 α -hydroxylase for the phytocomponents such as Sinapic acid, Cucurbitacin B of Citrullus colocynthis (L. ) Schrader, Aromadendrene, Linolenic acid of Melia dubia Linn. , Onionin A, Protocatechuic acid of Allium cepa Linn. , Ascorbic acid, Limonene of Citrus limon (L. )Burm. f. , Ricinine of Ricinus communis Linn. Results: A total of 9 components were screened, out of these Protocatechuic acid, Ascorbic acid, Linolenic acid and Cucurbitacin B reveals maximum of 2 to 3 interactions accounting for 75-100% binding efficacy with the core active amino acid residues present on the target enzyme CYP- 17α-hydroxylase. Conclusion: Based on the results of the computational analysis it was concluded that the bio-active compounds present in the herbal ingredients possess significant binding against the target enzyme CYP-17α-hydroxylase by interacting with active amino acids. Hence these phytocomponents which inhibit the target enzyme may act as a potential therapeutic agent for management of PCOD.