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

Isfahan University of Medical Sciences

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

Ghasemi F^{1, 2} ; Jafari E³ ; Mirzaei M⁴ ; Mahnam K⁵

Show Affiliations

1. Department of Bioinformatics and Systems Biology, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
2. Medical Image and Signal Processing Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
3. Department of Medicinal Chemistry, Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
4. Child Growth and Development Research Center, Research Institute for Primordial Prevention of Non-Communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran
5. Biology Department, Faculty of Sciences, Shahrekord University, Shahrekord, Iran

Source: Turkish Computational and Theoretical Chemistry Published:2022

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 ΔGbind of -9.52kcal/mol © All Rights Reserved.

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Style	Citing Format
MLA	Ghasemi F, et al.. "Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase." Turkish Computational and Theoretical Chemistry, vol. 6, no. 2, 2022, pp. 1-10.
APA	Ghasemi F, Jafari E, Mirzaei M, Mahnam K (2022). Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase. Turkish Computational and Theoretical Chemistry, 6(2), 1-10.
Chicago	Ghasemi F, Jafari E, Mirzaei M, Mahnam K. "Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase." Turkish Computational and Theoretical Chemistry 6, no. 2 (2022): 1-10.
Harvard	Ghasemi F et al. (2022) 'Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase', Turkish Computational and Theoretical Chemistry, 6(2), pp. 1-10.
Vancouver	Ghasemi F, Jafari E, Mirzaei M, Mahnam K. Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase. Turkish Computational and Theoretical Chemistry. 2022;6(2):1-10.
BibTex	@article{ author = {Ghasemi F and Jafari E and Mirzaei M and Mahnam K}, title = {Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase}, journal = {Turkish Computational and Theoretical Chemistry}, volume = {6}, number = {2}, pages = {1-10}, year = {2022} }
RIS	TY - JOUR AU - Ghasemi F AU - Jafari E AU - Mirzaei M AU - Mahnam K TI - Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase JO - Turkish Computational and Theoretical Chemistry VL - 6 IS - 2 SP - 1 EP - 10 PY - 2022 ER -