QSPR/QSAR Modelling of the Antioxidant Properties of Some Flavonoids

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AuteurKUEVI, URBAIN AMAH
AuteurCHABI DOCO, RODRIGUE
AuteurKPOTA HOUNGUE, MAHOUGBE TATA ALICE
AuteurATOHOUN, YACOLE GUY SYLVAIN
Date d'ajout2026-06-02T16:06:57Z
Date de disponibilite2026-06-02T16:06:57Z
Date de publication2021
ResumeSeveral methods exist when seeking to experimentally evaluate the antioxidant properties of a natural bioactive substance. In the case of flavonoids, the methods used are mainly based on the experimental determination of the percentage of inhibition (IC50) or the redox potential (E). In the present work, a prediction study of the redox potential E and the inhibitory concentration LogIC50 was carried out, using the AM1 and HF/6-311G(d,p) method. At the end of this study, three (03) QSPR models were validated and retained, one (01) for the prediction of the redox potential and four (02) for the prediction of the inhibitory concentration :  The Redox Prediction Model, developed at the AM1 approximation level, for which 96.43 of the experimental variance is explained by the descriptors : E= -0,29 + 0,22EHomo + 0,11ELumo - 0,0562,40 + 80,25 EHomo - 28,44Elumo + 52,01S - 71,26 η - 6,11μ The development of these QSPR models represents a significant advance in predicting the antioxidant properties of bioactive molecules such as flavonoids based on descriptors calculated by quantum chemical methods.
DOI10.9734/IRJPAC/2021/v22i730418
Autre identifiantBECDB-12345
URIhttps://dspace.uac.bj/handle/123456789/10685
Languefr
Fait partie deInternational Research Journal of Pure & Applied Chemistry
Sujetantioxidant
Sujetproperties
SujetQSAR/QSPR
Sujetquantum descriptors
TitreQSPR/QSAR Modelling of the Antioxidant Properties of Some Flavonoids
TypeArticle

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