Molecular dynamic simulation and inhibitor prediction of cysteine synthase structured model as a potential drug target for trichomoniasis.
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.
Department of Computational Biology and Bioinformatics, JSBB, SHIATS, Allahabad 211007, India.
Satendra
S
Singh
Gaurav
G
Sablok
Rohit
R
Farmer
Atul Kumar
AK
Singh
Budhayash
B
Gautam
Sunil
S
Kumar
D000994:Antitrichomonal Agents / Q000494:pharmacology* / Q000627:therapeutic use*; D020134:Catalytic Domain; D003547:Cysteine Synthase / Q000037:antagonists & inhibitors* / Q000737:chemistry* / Q000378:metabolism; D004353:Drug Evaluation, Preclinical; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions / Q000187:drug effects; D008024:Ligands; D056004:Molecular Dynamics Simulation; D015203:Reproducibility of Results; D012984:Software; D013379:Substrate Specificity / Q000187:drug effects; D013816:Thermodynamics; D014244:Trichomonas / Q000187:drug effects / Q000201:enzymology*; D014245:Trichomonas Infections / Q000188:drug therapy*; D014584:User-Computer Interface
D000994:Antitrichomonal Agents; D004791:Enzyme Inhibitors; D008024:Ligands; D003547:Cysteine Synthase