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Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis
Joint Authors
Singh, Satendra
Farmer, Rohit
Singh, Atul Kumar
Gautam, Budhayash
Kumar, Sunil
Sablok, Gaurav
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-15, 15 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-08-29
Country of Publication
Egypt
No. of Pages
15
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Singh, Satendra& Sablok, Gaurav& Farmer, Rohit& Singh, Atul Kumar& Gautam, Budhayash& Kumar, Sunil. 2013. Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis. BioMed Research International،Vol. 2013, no. 2013, pp.1-15.
https://search.emarefa.net/detail/BIM-1030502
Modern Language Association (MLA)
Singh, Satendra…[et al.]. Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis. BioMed Research International No. 2013 (2013), pp.1-15.
https://search.emarefa.net/detail/BIM-1030502
American Medical Association (AMA)
Singh, Satendra& Sablok, Gaurav& Farmer, Rohit& Singh, Atul Kumar& Gautam, Budhayash& Kumar, Sunil. Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis. BioMed Research International. 2013. Vol. 2013, no. 2013, pp.1-15.
https://search.emarefa.net/detail/BIM-1030502
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1030502