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.
Acknowledgements
We gratefully acknowledge TriposInc, USA and Schrödinger LLC, New York for providing us the software. We wish to express our gratitude to Department of Chemistry, Osmania University for providing facilities to carry out the research work.
Disclosure statement
No potential conflict of interest was reported by the authors.