5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis

Document Type : Original Research Articles

Authors
Leila Emami 1
zeinab faghih 2
Masood Fereidoonnezhad 3
soghra khabnadideh 1
Farnaz Salehi 4
Amirhosein Abbasi 1
Amir Hosein Sakhteman 4
1 1 Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran. 2 Department of Medicinal Chemistry, Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran
2 1 Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran
3 3 Department of Medicinal Chemistry, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, Ahvaz, Islamic Republic of Iran
4 2 Department of Medicinal Chemistry, Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran
10.22059/jsciences.2021.313588.1007594
Abstract
Isatin and its analogues have been shown anticancer activity against various cancer cell lines via restrainting cancer cell proliferation and tumor growth. In this study, five different statistical methods such as MLR, PCR, FA-MLR, GA-MLR, and GA-PLS, were used to aquaire the Quantitative relevance between cytotoxicity activity and 37 isatinstructures. Quantitative structure activity models indicated that topological and gateway parameters have an adequate impact on the cytotoxic activity of the tested molecules. Among the applied QSAR models, GA-PLS and MLR gave significant results with high statistical quality for predicting the inhibitory activity of the molecules. Molecular docking studies of these compounds were also investigated, and promising results were obtained. There was a good correlation between QSAR and docking results. For the validity of the docking studies, molecular dynamics (MD) simulation was also done.
Keywords
Isatin
Anticancer
MD simulation
QSAR
Docking
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Journal of Sciences, Islamic Republic of Iran
Volume 32, Issue 2
Spring 2021
Pages 131-141