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OJBTM
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
ABSTRACT
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.