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Molecular docking, 3D-QSAR, molecular dynamics, synthesis and anticancer activity of tyrosine kinase 2 (TYK 2) inhibitors.
- Source :
-
Journal of receptor and signal transduction research [J Recept Signal Transduct Res] 2018 Oct - Dec; Vol. 38 (5-6), pp. 462-474. - Publication Year :
- 2018
-
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.
- 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
Subjects
Details
- Language :
- English
- ISSN :
- 1532-4281
- Volume :
- 38
- Issue :
- 5-6
- Database :
- MEDLINE
- Journal :
- Journal of receptor and signal transduction research
- Publication Type :
- Academic Journal
- Accession number :
- 31038024
- Full Text :
- https://doi.org/10.1080/10799893.2019.1585453