5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis
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...
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| Format: | Article |
| Language: | English |
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University of Tehran
2021-05-01
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| Series: | Journal of Sciences, Islamic Republic of Iran |
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| Online Access: | https://jsciences.ut.ac.ir/article_81171_6e5f892e0ef93c8ba755ea8a76cf4ab6.pdf |
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| author | Leila Emami zeinab faghih Masood Fereidoonnezhad soghra khabnadideh Farnaz Salehi Amirhosein Abbasi Amir Hosein Sakhteman |
| author_facet | Leila Emami zeinab faghih Masood Fereidoonnezhad soghra khabnadideh Farnaz Salehi Amirhosein Abbasi Amir Hosein Sakhteman |
| author_sort | Leila Emami |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-ab76e7dafe0b42fc9d879b460931e155 |
| institution | Kabale University |
| issn | 1016-1104 2345-6914 |
| language | English |
| publishDate | 2021-05-01 |
| publisher | University of Tehran |
| record_format | Article |
| series | Journal of Sciences, Islamic Republic of Iran |
| spelling | doaj-art-ab76e7dafe0b42fc9d879b460931e1552025-08-20T03:53:51ZengUniversity of TehranJournal of Sciences, Islamic Republic of Iran1016-11042345-69142021-05-0132213114110.22059/jsciences.2021.313588.1007594811715-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation AnalysisLeila Emami0zeinab faghih1Masood Fereidoonnezhad2soghra khabnadideh3Farnaz Salehi4Amirhosein Abbasi5Amir Hosein Sakhteman61 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 Iran1 Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran3 Department of Medicinal Chemistry, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, Ahvaz, Islamic Republic of Iran1 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 Iran2 Department of Medicinal Chemistry, Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of Iran1 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 Iran2 Department of Medicinal Chemistry, Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Islamic Republic of IranIsatin 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.https://jsciences.ut.ac.ir/article_81171_6e5f892e0ef93c8ba755ea8a76cf4ab6.pdfisatinanticancermd simulationqsardocking |
| spellingShingle | 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 Journal of Sciences, Islamic Republic of Iran isatin anticancer md simulation qsar docking |
| title | 5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis |
| title_full | 5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis |
| title_fullStr | 5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis |
| title_full_unstemmed | 5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis |
| title_short | 5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis |
| title_sort | 5 2 carboxyethenyl isatin derivatives as anticancer agents qsar molecular docking and molecular dynamic simulation analysis |
| topic | isatin anticancer md simulation qsar docking |
| url | https://jsciences.ut.ac.ir/article_81171_6e5f892e0ef93c8ba755ea8a76cf4ab6.pdf |
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