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

Research output: Contribution to journalArticle

80 Citations (Scopus)

Abstract

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 β 2-Thr226 and β 2-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.

Original languageEnglish
Pages (from-to)57-64
Number of pages8
JournalJournal of Biomolecular Structure and Dynamics
Volume26
Issue number1
Publication statusPublished - Aug 2008
Externally publishedYes

Keywords

  • Benzodiazepine
  • GABA
  • Jujubogenin
  • Jujuboside A
  • Suanzaoren

ASJC Scopus subject areas

  • Molecular Biology
  • Structural Biology

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