Han ethnicity-specific type 2 diabetic treatment from traditional Chinese medicine?

ASIA unversity > 醫學暨健康學院 > 生物科技學系 > 期刊論文 > Item 310904400/64375

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Title:	Han ethnicity-specific type 2 diabetic treatment from traditional Chinese medicine?
Authors:	陳冠中;Chen, Kuan-Chung;張詩絃;Chang, Su-sen;蔡輔仁;Tsai, Fuu-Jen;陳語謙;Chen, Calvin Yu-chian
Contributors:	生物科技學系
Keywords:	traditional Chinese medicine (TCM);insulin-degrading enzyme (IDE);docking;molecular dynamics (MD);type 2 diabetes mellitus
Date:	201310
Issue Date:	2013-11-01 01:59:36 (UTC+0)
Abstract:	Insulin-degrading enzyme (IDE) gene is one of the type 2 diabetes mellitus susceptibility genes specific to the Han Chinese population. IDE, a zinc-metalloendopeptidase, is a potential target for controlling insulin degradation. Potential lead compounds for IDE inhibition were identified from traditional Chinese medicine (TCM) through virtual screening and evaluation of their pharmacokinetic properties of absorption, distribution, metabolism, excretion, and toxicity. Molecular dynamics (MD) simulation was performed to validate the stability of complexes from docking simulation. The top three TCM compounds, dihydrocaffeic acid, isopraeroside IV, and scopolin, formed stable H–bond interactions with key residue Asn139, and were linked to active pocket residues His108, His112, and Glu189 through zinc. Torsion angle trajectories also indicated some stable interactions for each ligand with IDE. Molecular level analysis revealed that the TCM candidates might affect IDE through competitive binding to the active site and steric hindrance. Structural feature analysis reveals that high amounts of hydroxyl groups and carboxylic moieties contribute to anchor the ligand within the complex. Hence, we suggest the top three TCM compounds as potential inhibitor leads against IDE protein to control insulin degradation for type 2 diabetes mellitus.
Relation:	JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 31(11):1219-1235
Appears in Collections:	[生物科技學系] 期刊論文

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