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Molecular docking, 3D-QSAR, molecular dynamics, synthesis and anticancer activity of tyrosine kinase 2 (TYK 2)

Ramesh Itteboina¹, Srilata Ballu¹, Sree Kanth Sivan¹

¹a Molecular Modeling and Medicinal Chemistry Group, Department of Chemistry , University College of Science, Osmania University , Hyderabad , Telangana State , India.

Journal of Receptor and Signal Transduction Research

|May 1, 2019

Abstract:

A therapeutic rationale is proposed by selectively targeting tyrosine kinase 2 (TYK 2) to obtain potent TYK 2 inhibitors by molecular modeling studies. In the present study, we have taken tyrosine kinase (TYK 2) inhibitors and carried out molecular docking, 3 D quantitative structure-activity relationship (3D-QSAR) analysis and molecular dynamics (MD). Based on the 3D-QSAR results thirteen new compounds (R-1 to R-13) were designed and synthesized in good yields. The synthesized molecules were evaluated for their in vitro anticancer activity against LnCap and A549 cell lines. The molecules R-1, R-3, R-5, R-7, and R-10 exhibited considerable anti cancer activity.

Keywords:

CoMFA (Comparative molecular field analysis)CoMSIA (Comparative molecular similarity indices analysis)PLS (partial least square) analysis TYK 2(Tyrosine kinase 2)

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