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BioMed Research International
Volume 2013, Article ID 390920, 15 pages
Research Article

Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis

1Department of Computational Biology and Bioinformatics, JSBB, SHIATS, Allahabad 211007, India
2Department of Biodiversity and Molecular Ecology, Research and Innovation Center, Fondazione Edmund Mach (FEM), Istituto Agrario San Michele (IASMA), Via Mach 1, 38010 San Michele all'Adige, Italy
3Centre for Research in Nanotechnology and Science, Indian Institute of Technology Bombay, Mumbai 400076, India
4Bioinformatics Centre, Institute of Life Sciences, Nalco Square, Bhubaneswar 751023, India

Received 26 April 2013; Accepted 14 July 2013

Academic Editor: Stavros J. Hamodrakas

Copyright © 2013 Satendra Singh et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


In our presented research, we made an attempt to predict the 3D model for cysteine synthase (A2GMG5_TRIVA) using homology-modeling approaches. To investigate deeper into the predicted structure, we further performed a molecular dynamics simulation for 10 ns and calculated several supporting analysis for structural properties such as RMSF, radius of gyration, and the total energy calculation to support the predicted structured model of cysteine synthase. The present findings led us to conclude that the proposed model is stereochemically stable. The overall PROCHECK G factor for the homology-modeled structure was −0.04. On the basis of the virtual screening for cysteine synthase against the NCI subset II molecule, we present the molecule 1-N, 4-N-bis [3-(1H-benzimidazol-2-yl) phenyl] benzene-1,4-dicarboxamide (ZINC01690699) having the minimum energy score (−13.0 Kcal/Mol) and a log P value of 6 as a potential inhibitory molecule used to inhibit the growth of T. vaginalis infection.