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Online Journal of Bioinformatics ©
Volume 14 (2): 168-185, 2013
Virtual in silico inhibitors of estrogen receptor alpha (ERα)
Sudhana Saddala1, A. Mallikarjuna2, U. Latha1 and A. Usha Rani1*
1Dept(s). of Zoology, and 2Computer Science, Sri Venkateswara University, Tirupati-517502
Saddala MS, Mallikarjuna A, Latha U, Usha Rani A., Virtual in silico inhibitors for estrogen receptor alpha (ERα) Onl J Bioinform., 14 (2): 168-185, 2013. ERα (Estrogen receptor alpha), a known receptor target for breast cancer was subjected to molecular dynamic simulations using NAMD 2.9 software with CHARMM27 force field in water, minimized by 25,000 steps for 500 ps and simulated 1,000,000 steps for 2ns. Receptor inhibitors were screened from Maybridge and Zinc databases through structure based Virtual screening with reference to natural Estradiol. The screened compounds were docked into the active site of the receptor using Autodock Vina in PyRx Virtual Screening tool. Results showed that BTB06967, SEW02190SC, BTB07386, BTB07120, BTB07337SC, BTB07373, BTB07183, BTB07123SC, BTB07153SC, BTB07103SC and ZINC27313038, 13759138, 13759183, 13759202, 59648667 and 11159075 had high binding affinity. Amino acids Ile31, Gly99, Asn140, Gly32, Thr101, Gly29Thr97, Asp53, Met30, Phe52 and Glu122 may be involved in the inhibitors activity.
KEYWORDS: ERα, MD simulations, docking, modeling, Zinc database, Maybridge database.