Molecular docking on the phytoconstituents of Cordia Retusa (Vahl) masam for its anti- infertility activity

Abstract

To find out the efficacy of phytoconstituents in Cordia retusa (Vahl.) Masam for its inhibition action against CYP17 using computational molecular docking studies. Clinically, Poly Cystic Ovarian Syndrome (PCOS) is characterized by menstural irregularities, hyperinsulinaemia, hyperandrogenism and long term metabolic disturbances. CYP 17 (P450c 17 α) is a key enzyme for adrenal and ovarian androgen synthesis. Hyperandrogenism in PCOS is due to increased activity of P450c 17 α. The inhibition of this enzyme can help to prevent excess androgen synthesis in theca cells. Previous reports revealed that the presence of fourteen compounds in ethanolic extract of aerial parts of C. retusa by using GC-MS analysis. Here molecular docking studies were performed for all fourteen compounds along with commercially known fertility drug Clomifene citrate against P450c 17 α using Schrodinger Glide software. All the compounds showed moderate to potent inhibition at a range of -3.4 to -7.8. Especially, compounds such as 1-Iodo-2-methylundecane and 2(1H)Naphthalenone,3,5,6,7,8,8a-hexahydro-4,8a-dimethyl-6-(1-methylethenyl) were found to be potent with a docking score of -7.8 and -6.6 respectively. The results revealed that the ability of compounds present in C. retusa can diminish the action of P450c 17 α, which effected in reducing the hypersecretion of androgen. This study will help to design and develop more potent natural compounds for PCOS.