QSAR analysis of the lipid peroxidation inhibitory activity with structure and energetics of 36 flavonoids derivatives

Hsien Ren Liao, Yeong Sheng Chang, Yu Chun Lin, Ling Ling Yang, Yu Ma Chou, Bo Cheng Wang

研究成果: 雜誌貢獻文章

7 引文 斯高帕斯(Scopus)

摘要

The biological activity relationship of 36 flavonoid compounds was investigated using theoretical methods including quantitative structure activity relationships (QSAR) and quantum chemistry calculation. The results suggested that the 5 and/or 8 positions of the substituents of the hydroxyl group in the A ring and the 3′ and 4′ positions of substituents of the hydroxyl group in the B ring play an important role in flavonoid biological activity. This is probably due to the formation of an intra-molecular hydrogen bond. In addition, the electronic energy, electrostatic energy and bond energy may have an effect on the biological activity of flavonoids. Also, our analysis has shown that the presence of the 1,4 and 1,2-hydroquinone in the A ring and/or the B ring of flavonoids and the contribution of electronic energy, electrostatic energy and bond energy required consideration in the generation of the QSAR model and that the potential compounds will be predicted out of 36 flavonoids.
原文英語
頁(從 - 到)1251-1261
頁數11
期刊Journal of the Chinese Chemical Society
53
發行號6
出版狀態已發佈 - 2006

ASJC Scopus subject areas

  • Chemistry(all)

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  • 引用此

    Liao, H. R., Chang, Y. S., Lin, Y. C., Yang, L. L., Chou, Y. M., & Wang, B. C. (2006). QSAR analysis of the lipid peroxidation inhibitory activity with structure and energetics of 36 flavonoids derivatives. Journal of the Chinese Chemical Society, 53(6), 1251-1261.