In-Silico Analysis of Ketosterol and It’s Binding Possible Interacting Partners in Estrogen Receptor

Ravuri Venkata Rao*¹, AVVS Swamy², Tulasi Narahari³, Harika Boorsu^3
1Research Scholar, Department of Biochemistry, Acharya Nagarjuna University, Nagaruna Nagar, Guntur, A.P, India
²Department of Environmental Sciences, Acharya Nagarjuna University, Nagaruna Nagar, Guntur, A.P, India
³SARC (Scientific and Applied Research Centre), Hyderabad, Telangana, India

A B S T R A C T
The present study the bioactive compound from the bark of Saraca indica extracted successively using soxhlet. Hexane extract was purified and characterized by NMR studies and conformed obtained suggested that the metabolite was likely to be a Ketosterol and the molecular weight was found to be 328.0040 with molecular formula C₂₁H₂₈0_3. The Ketosterol was subjected to molecular docking studies of Ketosterol extracted and purified from the bark of Saraca indica plant, Estradiol, Tamoxifen and Raloxifene with the estrogen receptor a and estrogen receptor p. This docking study proves that plant extracted ketosterol inhibits the transcriptional activation function of estrogen receptor a and p. Docking results have shown the better binding interactions compare with native ligand. Plant extracted ketosterol showed best binding affinity than default ligand which may acts as alternative to default ligand. Plant extracted ketosterol showed three hydrogen bonds with least distance than the default ligand and Estradiol, Tamoxifen and Raloxifene (SERMs) and ketosterol shows best docking energies
Keywords: Saraca indica, Soxhelet, NMR, Docking, Protein