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OJBTM
Online
Journal of Bioinformatics ©
Volume 13(2):222-231, 2012
Molecular docking of a beta-2-microglobulin
drug target
P Navya, K Hema, Manne Munikumar, Sandeep Swargam and Amineni Umamaheswari
SVIMS Bioinformatics Centre, Department of
Bioinformatics, SVIMS University, Tirupati - India,
ABSTRACT
Navya P, Hema K, Munikumar M, Swargam S, Umamaheswari A.,
Molecular docking of a beta-2-microglobulin drug target, Online J Bioinform., 13(2):222-231, 2012. Elevated Beta-2-microglobulin (B2M) is
observed in amyloidosis, peripheral arterial
disease, coronary heart disease, cancer and inflammatory disease.
B2M could be therefore be a useful drug target. The
tertiary structure of human B2M with highest resolution (1.13Å) was
pre-processed with OPLS_2005 force field using Schrödinger 2011. The four
published B2M inhibitors were subjected to 2D similarity search using Ligand.Info yielding 1589 structural analogs. The 3D structural conversion and multiple
confirmations for each compound were generated using LigPrep
with constraints of ADME evaluation and toxicity assessments. Three successive
docking modes of Glide v5.7 (HTVS, SP and XP) were implemented to propose five
potential B2M inhibitors. The five leads suggested for B2M inhibition were
based on their specific binding pattern and better binding affinity compared to existing B2M inhibitors. Thus, the five proposed
leads would be useful in treatment of cardiovascular diseases.
Key Words
beta-2-microglobulin, disease, molecular docking, drug target