Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2017-07-01 DOI:10.4018/IJCCE.2017070103

A. Rahmouni, M. Touhami, T. Benaissa

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引用次数: 1

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

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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

ThisarticledescribestheQuantitativestructure-activityrelationshipmodelsof1 -[2-羟基乙氧基甲基]-6-(苯基硫)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。关键词抗hiv -1活性，DFT, Fukui函数，HEPT，电离势，logEC50, QSAR，量子描述子

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Int. J. Chemoinformatics Chem. Eng.

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