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



K.S. Kiran1, 2, *, M.K. Kokila2, Guruprasad R3, Niranjan M.S4
1 Department of Physics, School of Engineering and Technology, Jain University, Bangalore, India
2 Department of Physics, Bangalore University, Bangalore, Karnataka, India
3 Durga Femto Technologies & Research, Bangalore, Karnataka, India
4 Government College of Pharmacy, Bangalore, Karnataka, India


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© Kiran et al.; Licensee Bentham Open

open-access license: This is an open access article licensed under the terms of the Creative Commons Attribution-Non-Commercial 4.0 International Public License (CC BY-NC 4.0) (https://creativecommons.org/licenses/by-nc/4.0/legalcode), which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited.

* Address correspondence to this author at the Department of Physics, School of Engineering and Technology, Jain University, Bangalore, India; Tel: +9448419437; E-mail: kiranxrd@gmail.com


Abstract

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.

Keywords: Anticancer therapy target, Docking, Focal adhesion kinase, 1,2,4 Triazole.