{"title":"Fukui指数作为QSAR模型描述符:1-2-[(羟基乙氧基)甲基]-6-(苯基硫)胸腺嘧啶衍生物抗hiv活性的研究","authors":"A. Rahmouni, M. Touhami, T. Benaissa","doi":"10.4018/IJCCE.2017070103","DOIUrl":null,"url":null,"abstract":"ThisarticledescribestheQuantitativestructure–activityrelationshipmodelsof1-[2-hydroxyethoxymethyl]-6-(phenylthio)thymineinhibitionofthehumanimmunodeficiencyvirus(HIV-1)reverse transcriptase (RT)wasdevelopedusing themulti linear regressionsmethod.These studieswere performedusing60compoundswiththehelpofquantumdescriptorsasIonizationPotential,Electron Affinity,Softness,globalElectrophilicityindexandFukuifunctions.Theseindicesareobtainedatthe DFT/B3LYPlevelofquantumcalculation.ThestatisticalqualityoftheQSARmodelswasassessed usingstatisticalparametersR2.Goodagreementsbetweenexperimentalandcalculatedlog1/EC50 valuesofanti-HIVactivitywereobtained.FourQSARmodelsarepresentedandthebestoneuse ninemolecularquantumdescriptors. KEywoRDS Anti-HIV-1 Activity, DFT, Fukui Functions, HEPT, Ionization Potential, logEC50, QSAR, Quantum Descriptors","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"29 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives\",\"authors\":\"A. Rahmouni, M. Touhami, T. Benaissa\",\"doi\":\"10.4018/IJCCE.2017070103\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"ThisarticledescribestheQuantitativestructure–activityrelationshipmodelsof1-[2-hydroxyethoxymethyl]-6-(phenylthio)thymineinhibitionofthehumanimmunodeficiencyvirus(HIV-1)reverse transcriptase (RT)wasdevelopedusing themulti linear regressionsmethod.These studieswere performedusing60compoundswiththehelpofquantumdescriptorsasIonizationPotential,Electron Affinity,Softness,globalElectrophilicityindexandFukuifunctions.Theseindicesareobtainedatthe DFT/B3LYPlevelofquantumcalculation.ThestatisticalqualityoftheQSARmodelswasassessed usingstatisticalparametersR2.Goodagreementsbetweenexperimentalandcalculatedlog1/EC50 valuesofanti-HIVactivitywereobtained.FourQSARmodelsarepresentedandthebestoneuse ninemolecularquantumdescriptors. KEywoRDS Anti-HIV-1 Activity, DFT, Fukui Functions, HEPT, Ionization Potential, logEC50, QSAR, Quantum Descriptors\",\"PeriodicalId\":132974,\"journal\":{\"name\":\"Int. J. Chemoinformatics Chem. Eng.\",\"volume\":\"29 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2017-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Int. J. Chemoinformatics Chem. Eng.\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4018/IJCCE.2017070103\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Int. J. Chemoinformatics Chem. Eng.","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4018/IJCCE.2017070103","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives
ThisarticledescribestheQuantitativestructure–activityrelationshipmodelsof1-[2-hydroxyethoxymethyl]-6-(phenylthio)thymineinhibitionofthehumanimmunodeficiencyvirus(HIV-1)reverse transcriptase (RT)wasdevelopedusing themulti linear regressionsmethod.These studieswere performedusing60compoundswiththehelpofquantumdescriptorsasIonizationPotential,Electron Affinity,Softness,globalElectrophilicityindexandFukuifunctions.Theseindicesareobtainedatthe DFT/B3LYPlevelofquantumcalculation.ThestatisticalqualityoftheQSARmodelswasassessed usingstatisticalparametersR2.Goodagreementsbetweenexperimentalandcalculatedlog1/EC50 valuesofanti-HIVactivitywereobtained.FourQSARmodelsarepresentedandthebestoneuse ninemolecularquantumdescriptors. KEywoRDS Anti-HIV-1 Activity, DFT, Fukui Functions, HEPT, Ionization Potential, logEC50, QSAR, Quantum Descriptors
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