Theoretical Study for Exploring the Diglycoside Substituent Effect on the Antioxidative Capability of Isorhamnetin Extracted from Anoectochilus roxburghii.

ABSTRACT: Radical-scavenging activity of isorhamnetin (1) and its diglycosides, named isorhamnetin-3,5'-O-β-D-diglucoside (2) and isorhamnetin-3,7-O-β-D-diglucoside (3) extracted from Anoectochilus roxburghii, has been studied through three main antioxidant pathways: hydrogen atom transfer (HAT), single electron transfer followed by proton transfer, and sequential proton loss electron transfer (SPLET). All thermodynamic parameters related to these radical-scavenging mechanisms were computed at the B3LYP/6-311G(d,p) level of theory both in the gas phase and in solution. The results suggest that HAT is the predominant mechanism in the gas phase, while SPLET is supported in an aqueous environment. In addition, the stability of radicals has also been explored by electron spin density and intramolecular

SUBMITTER: Thong NM 

PROVIDER: S-EPMC6751718 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature