Docking and Qsar Studies of Some Quinazolinone Derivatives as Possible Inhibitors of Thyrosine Kinase

Year 2022, Volume: 6 Issue: 2, 1 - 10, 15.12.2022

Fahimeh Ghasemi Elham Jafari Mahmoud Mırzaeı Karim Mahnam

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

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