What is the effective component in suanzaoren decoction for curing insomnia? Discovery by virtual screening and molecular dynamic simulation

Calvin Yu Chian Chen, Yuh Fung Chen, Chieh Hsi Wu, Huei Yann Tsai

研究成果: 雜誌貢獻文章同行評審

87 引文 斯高帕斯(Scopus)

摘要

The reliable structure of gamma aminobutyric acid type A (GABA-A) receptor was built based on several criteria. According to zolpidem and GABA binding conformations, the key residues that were indicated to be the determination of binding were consistent with our simulation. Investigation of the major effective constituents from suanzaoren to modulate the GABA-A was the aim of the study. Jujuboside A, which was indicated to be the effective constituent from suanzaoren, had no blood-brain barrier (BBB) penetration and was unable to bind at both binding sites due to its large volume. In addition, the glycoside groups on jujuboside A were easily to be hydrolyzed. In contrast, jujubogenin, which was hydrolyzed from jujuboside A, had the most compatible binding conformation. In addition, jujubogenin formed two HBs with the key residue β2-Thr226 and β2-Tyr229 at the GABA binding site. Moreover, it gained the comparably highest scoring values among suanzaoren constituents. Furthermore, the Adsorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) descriptor predicted that jujubogenin have good BBB penetration. Consequently, we suggested jujubogenin to be the effective suanzaoren constituent to mediate the GABA-A receptor.

原文英語
頁(從 - 到)57-64
頁數8
期刊Journal of Biomolecular Structure and Dynamics
26
發行號1
DOIs
出版狀態已發佈 - 8月 2008
對外發佈

ASJC Scopus subject areas

  • 結構生物學
  • 分子生物學

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