T. Yen, T. D. Manh, A. Mechler, N. Son, Huynh Thi Diem Uyen, Huynh Ngoc Bich, Vo Van Quan
{"title":"依达拉奉清除自由基活性的机制和动力学:一个计算的见解","authors":"T. Yen, T. D. Manh, A. Mechler, N. Son, Huynh Thi Diem Uyen, Huynh Ngoc Bich, Vo Van Quan","doi":"10.25073/2588-1140/vnunst.5373","DOIUrl":null,"url":null,"abstract":"Edaravone (EDV, 3-methyl-1-phenyl-2-pyrazolin-5-one) is a neuroprotective drug that has been used to treat acute stroke caused by cerebral thrombosis and embolism. Studies showed that EDV could be used to treat diseases related to oxidizing agents; however, the activity has not been fully studied yet. In this study, the free radical scavenging activity of EDV was investigated by thermodynamic and kinetic calculations. The results showed that EDV exhibited good HOO• radical scavenging activity in an aqueous medium at pH = 7.40 (koverall(HOO) = 8.58´107 M-1 s-1) through the electron transfer mechanism of the anion state. In contrast, this activity was insignificant in non-polar environments. EDV also exhibited excellent antiradical activity against HO·, CH3O·, CH3OO·, O2·-, NO2, SO4·-, N3· and DPPH radicals in the aqueous solution. Thus, it appears to suggest that EDV is a promising radical scavenger in polar environments.","PeriodicalId":23524,"journal":{"name":"VNU Journal of Science: Natural Sciences and Technology","volume":"91 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2022-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Mechanisms and Kinetics of Radical Scavenging Activity of Edaravone: A Computational Insight\",\"authors\":\"T. Yen, T. D. Manh, A. Mechler, N. Son, Huynh Thi Diem Uyen, Huynh Ngoc Bich, Vo Van Quan\",\"doi\":\"10.25073/2588-1140/vnunst.5373\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Edaravone (EDV, 3-methyl-1-phenyl-2-pyrazolin-5-one) is a neuroprotective drug that has been used to treat acute stroke caused by cerebral thrombosis and embolism. Studies showed that EDV could be used to treat diseases related to oxidizing agents; however, the activity has not been fully studied yet. In this study, the free radical scavenging activity of EDV was investigated by thermodynamic and kinetic calculations. The results showed that EDV exhibited good HOO• radical scavenging activity in an aqueous medium at pH = 7.40 (koverall(HOO) = 8.58´107 M-1 s-1) through the electron transfer mechanism of the anion state. In contrast, this activity was insignificant in non-polar environments. EDV also exhibited excellent antiradical activity against HO·, CH3O·, CH3OO·, O2·-, NO2, SO4·-, N3· and DPPH radicals in the aqueous solution. Thus, it appears to suggest that EDV is a promising radical scavenger in polar environments.\",\"PeriodicalId\":23524,\"journal\":{\"name\":\"VNU Journal of Science: Natural Sciences and Technology\",\"volume\":\"91 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-08-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"VNU Journal of Science: Natural Sciences and Technology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.25073/2588-1140/vnunst.5373\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"VNU Journal of Science: Natural Sciences and Technology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.25073/2588-1140/vnunst.5373","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The Mechanisms and Kinetics of Radical Scavenging Activity of Edaravone: A Computational Insight
Edaravone (EDV, 3-methyl-1-phenyl-2-pyrazolin-5-one) is a neuroprotective drug that has been used to treat acute stroke caused by cerebral thrombosis and embolism. Studies showed that EDV could be used to treat diseases related to oxidizing agents; however, the activity has not been fully studied yet. In this study, the free radical scavenging activity of EDV was investigated by thermodynamic and kinetic calculations. The results showed that EDV exhibited good HOO• radical scavenging activity in an aqueous medium at pH = 7.40 (koverall(HOO) = 8.58´107 M-1 s-1) through the electron transfer mechanism of the anion state. In contrast, this activity was insignificant in non-polar environments. EDV also exhibited excellent antiradical activity against HO·, CH3O·, CH3OO·, O2·-, NO2, SO4·-, N3· and DPPH radicals in the aqueous solution. Thus, it appears to suggest that EDV is a promising radical scavenger in polar environments.
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