{"title":"氨利酮的一些互变异构体及其与钙离子- DFT治疗的相互作用","authors":"L. Türker","doi":"10.34198/ejcs.9223.209226","DOIUrl":null,"url":null,"abstract":"Amrinone, is a pyridine phosphodiesterase 3 inhibitor. It is prescribed to patients suffering from congestive heart failure. In the present study, amrinone and it tautomers have been studied computationally within the limitations of the density functional theory and the basis set employed (B3LYP/6-31++G(d,p)). The calculations have also been extended to interaction of those tautomers with calcium cation. All the tautomers and their composites with the calcium cation are electronically and structurally stable. Some quantum chemical and spectral properties of those systems have been obtained and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Some Tautomers of Amrinone and their Interaction with Calcium Cation - DFT Treatment\",\"authors\":\"L. Türker\",\"doi\":\"10.34198/ejcs.9223.209226\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Amrinone, is a pyridine phosphodiesterase 3 inhibitor. It is prescribed to patients suffering from congestive heart failure. In the present study, amrinone and it tautomers have been studied computationally within the limitations of the density functional theory and the basis set employed (B3LYP/6-31++G(d,p)). The calculations have also been extended to interaction of those tautomers with calcium cation. All the tautomers and their composites with the calcium cation are electronically and structurally stable. Some quantum chemical and spectral properties of those systems have been obtained and discussed.\",\"PeriodicalId\":11449,\"journal\":{\"name\":\"Earthline Journal of Chemical Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-12-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Earthline Journal of Chemical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.34198/ejcs.9223.209226\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Earthline Journal of Chemical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.34198/ejcs.9223.209226","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Some Tautomers of Amrinone and their Interaction with Calcium Cation - DFT Treatment
Amrinone, is a pyridine phosphodiesterase 3 inhibitor. It is prescribed to patients suffering from congestive heart failure. In the present study, amrinone and it tautomers have been studied computationally within the limitations of the density functional theory and the basis set employed (B3LYP/6-31++G(d,p)). The calculations have also been extended to interaction of those tautomers with calcium cation. All the tautomers and their composites with the calcium cation are electronically and structurally stable. Some quantum chemical and spectral properties of those systems have been obtained and discussed.
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