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Online Journal of Bioinformatics ©
Volume 13(2):222-231, 2012
Molecular docking of a beta-2-microglobulin drug target
P Navya, K Hema, M Munikumar, S Swargam, A Umamaheswari.
SVIMS Bioinformatics Centre, Department of Bioinformatics, SVIMS University, Tirupati - India,
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