Scavenging of hydroxyl radical by kinsenoside originated from anoectochilus roxburghii: A DFT approach
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Từ khóa:
Antioxidant
Free radicals
Kinsenoside
DFT
Tóm tắt
- A density functional theory (DFT) study on the hydroxyl radical scavenging properties of Kinsenoside originated from Anoectochilus roxburghii is presented. Two mechanisms, single electron transfer (SET) and hydrogen atom transfer (HAT) are considered. The thermochemical results demonstrate that the SET mechanism is not plausible to occur. With respect to the HAT, the interaction of OH• radical with Kinsenoside is also studied in detail by establishing potential energy surface (PES). This result strongly confirms that the C8H bond decides the radical scavenging activity of Kinsenoside with activation Gibbs free energy (∆G≠) and rate constants (k) of 1.1 kcal/mol and 5.9×10-8 cm3/molecules, respectively
Tài liệu tham khảo
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Jun 30, 2020
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Nguyen Minh Thong, Dinh Tuan, Hoang Thi Thu, Phan Tu Quy, Pham Cam Nam. “Scavenging of Hydroxyl Radical by Kinsenoside Originated from Anoectochilus Roxburghii: A DFT Approach”. Tạp Chí Khoa học Và Công nghệ - Đại học Đà Nẵng, vol 18, số p.h 6, Tháng Sáu 2020, tr 72-76, doi:10.31130/jst-ud2019-135E.
