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

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Title Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis
 
Creator SINGH, S
SABLOK, G
FARMER, R
SINGH, AK
GAUTAM, B
KUMAR, S
 
Subject METRONIDAZOLE-RESISTANT
3-DIMENSIONAL STRUCTURES
PROTEIN DATA
VAGINALIS
RECOGNITION
EUKARYOTES
PHYLOGENY
EFFICIENT
ALIGNMENT
SEQUENCE
 
Description 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.
 
Publisher HINDAWI PUBLISHING CORPORATION
 
Date 2014-10-14T17:54:55Z
2014-10-14T17:54:55Z
2013
 
Type Article
 
Identifier BIOMED RESEARCH INTERNATIONAL,
http://dx.doi.org/10.1155/2013/390920
http://dspace.library.iitb.ac.in/jspui/handle/100/14620
 
Language en