Department of Computational Biology and Bioinformatics, JSBB, SHIATS, Allahabad 211007, India.
Biomed Res Int. 2013;2013:390920. doi: 10.1155/2013/390920. Epub 2013 Sep 1.
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.
在我们的研究中，我们尝试使用同源建模方法预测半胱氨酸合酶（A2GMG5_TRIVA）的 3D 模型。为了更深入地研究预测结构，我们进一步进行了 10 ns 的分子动力学模拟，并计算了几个支持结构特性的分析，如 RMSF、回转半径和总能量计算，以支持半胱氨酸合酶的预测结构模型。目前的研究结果表明，所提出的模型在立体化学上是稳定的。同源建模结构的整体 PROCHECK G 因子为-0.04。基于对半胱氨酸合酶对 NCI 亚库 II 分子的虚拟筛选，我们提出了分子 1-N，4-N-双[3-（1H-苯并咪唑-2-基）苯基]苯-1,4-二羧酸酰胺（ZINC01690699），其能量得分最低（-13.0 Kcal/Mol），log P 值为 6，作为一种潜在的抑制分子，用于抑制阴道毛滴虫感染的生长。
