- Turkish Computational and Theoretical Chemistry
- Vol: 6 Issue: 2
- Docking and Qsar Studies of Some Quinazolinone Derivatives as Possible Inhibitors of Thyrosine Kinas...
Docking and Qsar Studies of Some Quinazolinone Derivatives as Possible Inhibitors of Thyrosine Kinase
Authors : Fahimeh GHASEMİ, Elham JAFARİ, Mahmoud MIRZAEI, Karim MAHNAM
Pages : 1-10
View : 8 | Download : 3
Publication Date : 2022-12-15
Article Type : Research
Abstract :Quinazolinones are bicyclic fused heterocyclics that have been shown cytotoxic effects through different mechanisms inparticular thyrozin kinase enzyme inhibition. Based on this, a series of quinazolinone derivatives were subjected to a quantitative structure activity relationship (QSAR) analysis, by using statistical tool, such as principal components analysis (PCA) and genetic algorithm (G.A). It was shown that GA_PLS is reliable to predict activities of new design compounds. Besides, the compounds were docked into the active site of the protein thyrozin kinase (PDB entry code:1M17) to identify the binding interactions. Among the thirty two studied compounds, five compounds showed convenient inhibitory effect. The most active compound of the studied derivatives , Q19, had a ∆Gbind of-9.52kcal/mol.Keywords : Quinazolinone, , Thyrosin kinase, GA_PLS