Crystal Structure Determination and Molecular Docking Studies of 4- (5-Phenyl Pyrazin-2-Yl)-4h-1,2,4 Triazole-3-Thiol with Focal Adhesion Kinase Inhibitors

Kiran K.S.; Kokila M.K.; R Guruprasad; M.S Niranjan

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Crystal Structure Determination and Molecular Docking Studies of 4- (5-Phenyl Pyrazin-2-Yl)-4h-1,2,4 Triazole-3-Thiol with Focal Adhesion Kinase Inhibitors

机译：4-（5-苯基吡喃并-2-Yl）-4h-1,2,4三唑-3-硫醇与局域粘附激酶抑制剂的晶体结构测定和分子对接研究

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The main objective of the present work is to determine crystal structure of the ligand by x-ray methods and to perform molecular docking studies of the ligand 4- Phenyl -5-Pyrazinyl-3-mercapto 1,2,4 Triazole with protein focal adhesion kinase (FAK) domain using the software, Autodock and pymol. Macromolecular modeling by docking studies provides the most detailed view possible of drug receptor interaction. It has created a new rational approach to drug design, where the structure of drug is designed, based on its fit to three dimensional structures of receptor site, rather than basing it on analogies to other active structures. The above titled compound is binding with FAK protein. This may act as inhibitor to FAK and can be used for anticancer therapy target.

机译：本工作的主要目的是通过X射线方法确定配体的晶体结构，并进行具有蛋白质粘着力的配体4-苯基-5-吡嗪基-3-巯基1,2,4三唑的分子对接研究激酶（FAK）域，使用Autodock和pymol软件。通过对接研究进行大分子建模可提供最详细的药物受体相互作用的视图。它为药物设计创造了一种新的合理方法，其中药物的结构是根据其与受体位点的三维结构的适合性来设计的，而不是基于与其他活性结构的类比。以上标题化合物与FAK蛋白结合。这可能是FAK的抑制剂，可以用于抗癌治疗目标。

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《Open Chemistry Journal》 |2016年第1期|共6页
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Kiran K.S.; Kokila M.K.; R Guruprasad; M.S Niranjan;
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Crystal Structure Determination and Molecular Docking Studies of 4- (5-Phenyl Pyrazin-2-Yl)-4h-1,2,4 Triazole-3-Thiol with Focal Adhesion Kinase Inhibitors

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