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Int. J. Mol. Sci. 2017, 18(7), 1443; doi:10.3390/ijms18071443

Computational Investigation into the Interactions of Traditional Chinese Medicine Molecules of WenQingYin with GluR2

1
Department of Chemistry, National Sun Yat-Sen University, 80424 Kaohsiung, Taiwan
2
Department of Applied Science, R.O.C. Naval Academy, 81345 Kaohsiung, Taiwan
*
Author to whom correspondence should be addressed.
Received: 17 May 2017 / Revised: 21 June 2017 / Accepted: 1 July 2017 / Published: 5 July 2017
(This article belongs to the Section Biochemistry, Molecular and Cellular Biology)
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Abstract

Docking and molecular dynamics simulations have been carried out to investigate the interaction of a traditional Chinese medicine, WenQingYin, with the glutamate receptor 2 (GluR2) subunit of the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor. Four representative drug components of WenQingYin, namely 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one (PHF), 4-hydroxy-3-methoxybenzoic acid (HMB), 4-(2,3-dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one (DHMBP) and methyl 7-formylcyclopenta[c]pyran-4-carboxylate (cerbinal), and their complexes with GluR2 were simulated. Our results show that PHF, HMB, and DHMBP formed a partial hydrogen bond with GluR2 in its ligand-binding domain. However, cerbinal was not stable in the ligand-binding domain of GluR2 and induced a significant change in the structure of GluR2. Three-dimensional plots represent the contact and movement situation of the traditional Chinese medicine molecules in the ligand-binding domain. The combined results of the docking and molecular dynamics simulations provide insight into the interaction between these traditional Chinese medicine molecules and proteins. View Full-Text
Keywords: molecular docking; molecular dynamics simulation; glutamate receptor 2; traditional Chinese medicine molecular docking; molecular dynamics simulation; glutamate receptor 2; traditional Chinese medicine
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MDPI and ACS Style

Tseng, Y.-H.; Chuang, P.-H.; Huang, Y.-R.; Chen, C.-L. Computational Investigation into the Interactions of Traditional Chinese Medicine Molecules of WenQingYin with GluR2. Int. J. Mol. Sci. 2017, 18, 1443.

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