Qualitative and quantitative structure-activity relationships studies of quercetin derivatives as chemotherapeutic activity
Küçük Resim Yok
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
American Scientific Publishers
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Qualitative and Quantitative structure activity relationship (SAR/QSAR) analysis was applied to eighteen Quercetin derivatives using a combination of various physicochemical, steric, electronic, and structural molecular descriptors. A multiple linear regression (MLR) procedure was used to model the relationships between molecular descriptors and the chemotherapeutic activity of the Quercetin derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the inhibitory activity of this class of molecules. The best QSAR models were further validated by a leave one out technique as well as by the calculation of statistical parameters for the established theoretical models. High agreement between experimental and predicted inhibitory values, obtained in the validation procedure, indicated the good quality of the derived QSAR models. Copyright © 2018 American Scientific Publishers All rights reserved
Açıklama
Anahtar Kelimeler
Chemotherapeutic activity, MLR, QSAR, Quercetin derivatives, SAR, Dyes, Flavonoids, Impurities, Linear regression, Molecular graphics, Organic chemicals, Phenols, Toxic materials, Chemotherapeutic activity, Inhibitory activity, Molecular descriptors, Multiple linear regressions, QSAR, Quantitative structure activity relationship, Statistical parameters, Stepwise regression method, Computational chemistry, Chemotherapeutic activity, MLR, QSAR, Quercetin derivatives, SAR, Dyes, Flavonoids, Impurities, Linear regression, Molecular graphics, Organic chemicals, Phenols, Toxic materials, Chemotherapeutic activity, Inhibitory activity, Molecular descriptors, Multiple linear regressions, QSAR, Quantitative structure activity relationship, Statistical parameters, Stepwise regression method, Computational chemistry
Kaynak
Journal of Bionanoscience
WoS Q Değeri
Scopus Q Değeri
N/A
Cilt
12
Sayı
2
