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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*
1 Dept(s). of
Zoology, and 2 Computer 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