1. Molecular docking, 3D-QSAR, molecular dynamics, synthesis and anticancer activity of tyrosine kinase 2 (TYK 2) inhibitors.
- Author
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Itteboina R, Ballu S, Sivan SK, and Manga V
- Subjects
- A549 Cells, Binding Sites, Humans, Lung Neoplasms pathology, Molecular Docking Simulation, Molecular Dynamics Simulation, Protein Binding, Protein Kinase Inhibitors chemical synthesis, Protein Kinase Inhibitors pharmacology, Quantitative Structure-Activity Relationship, TYK2 Kinase antagonists & inhibitors, TYK2 Kinase pharmacology, Lung Neoplasms drug therapy, Protein Kinase Inhibitors chemistry, TYK2 Kinase chemistry
- 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.
- Published
- 2018
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