Tseng Yu-Hui, Chuang Po-Hsiang, Huang Yu-Ren, Chen Cheng-Lung
Department of Chemistry, National Sun Yat-Sen University, 80424 Kaohsiung, Taiwan.
Department of Applied Science, R.O.C. Naval Academy, 81345 Kaohsiung, Taiwan.
Int J Mol Sci. 2017 Jul 5;18(7):1443. doi: 10.3390/ijms18071443.
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-4-chromen-4-one (PHF), 4-hydroxy-3-methoxybenzoic acid (HMB), 4-(2,3-dihydroxy-3-methylbutoxy)-7-furo[3,2-g]chromen-7-one (DHMBP) and methyl 7-formylcyclopenta[]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.
已进行对接和分子动力学模拟，以研究中药温清饮与α-氨基-3-羟基-5-甲基-4-异恶唑丙酸（AMPA）受体的谷氨酸受体2（GluR2）亚基之间的相互作用。模拟了温清饮的四种代表性药物成分，即2-(3,4-二羟基苯基)-5,6,7-三羟基-4-色原酮（PHF）、4-羟基-3-甲氧基苯甲酸（HMB）、4-(2,3-二羟基-3-甲基丁氧基)-7-呋喃并[3,2-g]色原酮-7-酮（DHMBP）和7-甲酰基环戊[a]吡喃-4-羧酸甲酯（cerbinal），以及它们与GluR2的复合物。我们的结果表明，PHF、HMB和DHMBP在其配体结合结构域与GluR2形成了部分氢键。然而，cerbinal在GluR2的配体结合结构域中不稳定，并导致GluR2的结构发生显著变化。三维图展示了中药分子在配体结合结构域中的接触和运动情况。对接和分子动力学模拟的综合结果为深入了解这些中药分子与蛋白质之间的相互作用提供了依据。
