Title of article
Unexpected role of 5-OH in DPPH radical-scavenging activity of 4-thiaflavans. Revealed by theoretical calculations
Author/Authors
Lan-Fen Wang، نويسنده , , Hong-Yu Zhang، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2004
Pages
3
From page
2609
To page
2611
Abstract
The O–H bond dissociation enthalpies (BDEs) of 4-thiaflavans were calculated by a combined density functional theory method (RO)B3LYP/6-311 + G(2d,2p)//AM1/AM1. The calculated BDEs not only gave a reasonable explanation on the DPPH radical-scavenging activity difference of 4-thiaflavans, but also revealed the unexpected role of 5-OH in enhancing the antioxidant activity of A-ring.
Keywords
Thiaflavans , flavonoids , DPPH radical , DFT method , Substituent effect. , O–H bond dissociationenthalpy
Journal title
Bioorganic & Medicinal Chemistry Letters
Serial Year
2004
Journal title
Bioorganic & Medicinal Chemistry Letters
Record number
794448
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