Quantitative Structure-Antioxidant Activity Models of Isoflavonoids: A Theoretical StudyReport as inadecuate




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1

Departamento de Ciencias Experimentales y Matemáticas, Facultad de Veterinaria y Ciencias Experimentales, Universidad Católica de Valencia San Vicente Mártir, Guillem de Castro-94, E 46001 València, Spain

2

Institut Universitari de Ciència Molecular, Universitat de València, Edifici d’Instituts de Paterna, P. O. Box 22085, E 46071 València, Spain



These authors contributed equally to this work.





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Author to whom correspondence should be addressed.



Academic Editor: Paula Andrade

Abstract Seventeen isoflavonoids from isoflavone, isoflavanone and isoflavan classes are selected from Dalbergia parviflora. The ChEMBL database is representative from these molecules, most of which result highly drug-like. Binary rules appear risky for the selection of compounds with high antioxidant capacity in complementary xanthine-xanthine oxidase, ORAC, and DPPH model assays. Isoflavonoid structure-activity analysis shows the most important properties log P, log D, pKa, QED, PSA, NH + OH ≈ HBD, N + O ≈ HBA. Some descriptors PSA, HBD are detected as more important than others size measure Mw, HBA. Linear and nonlinear models of antioxidant potency are obtained. Weak nonlinear relationships appear between log P, etc. and antioxidant activity. The different capacity trends for the three complementary assays are explained. Isoflavonoids potency depends on the chemical form that determines their solubility. Results from isoflavonoids analysis will be useful for activity prediction of new sets of flavones and to design drugs with antioxidant capacity, which will prove beneficial for health with implications for antiageing therapy. View Full-Text

Keywords: antioxidant; structure-activity relationship; absorption; QSAR; ADMET; poor absorption or permeation antioxidant; structure-activity relationship; absorption; QSAR; ADMET; poor absorption or permeation





Author: Gloria Castellano 1,†,* and Francisco Torrens 2,†

Source: http://mdpi.com/



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