Molecular dynamic simulation and inhibitor prediction of cysteine synthase structured model as a potential drug target for trichomoniasis

Singh, S; Sablok, G; Farmer, R; Singh, AK; Gautam, B; Kumar, S

Molecular dynamic simulation and inhibitor prediction of cysteine synthase structured model as a potential drug target for trichomoniasis

Singh, S Sablok, G

Farmer, R Singh, AK Gautam, B Kumar, S

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Publication Type:: Journal Article
Citation:: BioMed Research International, 2013, 2013
Issue Date:: 2013-10-07

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Field	Value	Language
dc.contributor.author	Singh, S	en_US
dc.contributor.author	Sablok, G https://orcid.org/0000-0002-4157-9405	en_US
dc.contributor.author	Farmer, R	en_US
dc.contributor.author	Singh, AK	en_US
dc.contributor.author	Gautam, B	en_US
dc.contributor.author	Kumar, S	en_US
dc.date.available	2013-07-14	en_US
dc.date.issued	2013-10-07	en_US
dc.identifier.citation	BioMed Research International, 2013, 2013	en_US
dc.identifier.issn	2314-6133	en_US
dc.identifier.uri	http://hdl.handle.net/10453/33833
dc.description.abstract	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. © 2013 Satendra Singh et al.	en_US
dc.relation.ispartof	BioMed Research International	en_US
dc.relation.isbasedon	10.1155/2013/390920	en_US
dc.subject.mesh	Humans	en_US
dc.subject.mesh	Trichomonas	en_US
dc.subject.mesh	Trichomonas Infections	en_US
dc.subject.mesh	Cysteine Synthase	en_US
dc.subject.mesh	Enzyme Inhibitors	en_US
dc.subject.mesh	Antitrichomonal Agents	en_US
dc.subject.mesh	Ligands	en_US
dc.subject.mesh	Reproducibility of Results	en_US
dc.subject.mesh	Drug Evaluation, Preclinical	en_US
dc.subject.mesh	Catalytic Domain	en_US
dc.subject.mesh	Substrate Specificity	en_US
dc.subject.mesh	Hydrogen Bonding	en_US
dc.subject.mesh	Thermodynamics	en_US
dc.subject.mesh	Software	en_US
dc.subject.mesh	User-Computer Interface	en_US
dc.subject.mesh	Molecular Dynamics Simulation	en_US
dc.subject.mesh	Hydrophobic and Hydrophilic Interactions	en_US
dc.title	Molecular dynamic simulation and inhibitor prediction of cysteine synthase structured model as a potential drug target for trichomoniasis	en_US
dc.type	Journal Article
utslib.citation.volume	2013	en_US
utslib.for	06 Biological Sciences	en_US
utslib.for	08 Information and Computing Sciences	en_US
utslib.for	10 Technology	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Strength - C3 - Climate Change Cluster
utslib.copyright.status	open_access
pubs.publication-status	Published	en_US
pubs.volume	2013	en_US

Abstract:

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. © 2013 Satendra Singh et al.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/33833