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 : 17 | Download : 14

Publication Date : 2022-12-15

Article Type : Research Paper

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 insert ignore into journalissuearticles values(QSAR); analysis, by using statistical tool, such as principal components analysis insert ignore into journalissuearticles values(PCA); and genetic algorithm insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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