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Emami, Leila, faghih, zeinab, Fereidoonnezhad, Masood, khabnadideh, soghra, Salehi, Farnaz, Abbasi, Amirhosein, Sakhteman, Amir Hosein. (1400). 5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis. , 32(2), 131-141. doi: 10.22059/jsciences.2021.313588.1007594
Leila Emami; zeinab faghih; Masood Fereidoonnezhad; soghra khabnadideh; Farnaz Salehi; Amirhosein Abbasi; Amir Hosein Sakhteman. "5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis". , 32, 2, 1400, 131-141. doi: 10.22059/jsciences.2021.313588.1007594
Emami, Leila, faghih, zeinab, Fereidoonnezhad, Masood, khabnadideh, soghra, Salehi, Farnaz, Abbasi, Amirhosein, Sakhteman, Amir Hosein. (1400). '5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis', , 32(2), pp. 131-141. doi: 10.22059/jsciences.2021.313588.1007594
Emami, Leila, faghih, zeinab, Fereidoonnezhad, Masood, khabnadideh, soghra, Salehi, Farnaz, Abbasi, Amirhosein, Sakhteman, Amir Hosein. 5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis. , 1400; 32(2): 131-141. doi: 10.22059/jsciences.2021.313588.1007594

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

Journal of Sciences, Islamic Republic of Iran
مقاله 4، دوره 32، شماره 2، مرداد 2021، صفحه 131-141    اصل مقاله (775.99 K)
نوع مقاله: Original Paper
شناسه دیجیتال (DOI): 10.22059/jsciences.2021.313588.1007594
نویسندگان
Leila Emami1؛ zeinab faghih* 2؛ Masood Fereidoonnezhad3؛ soghra khabnadideh1؛ Farnaz Salehi4؛ Amirhosein Abbasi1؛ Amir Hosein Sakhteman4
11 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
21 Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran
33 Department of Medicinal Chemistry, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, Ahvaz, Islamic Republic of Iran
42 Department of Medicinal Chemistry, Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran
چکیده
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.
کلیدواژه‌ها
Isatin؛ Anticancer؛ MD simulation؛ QSAR؛ Docking
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