文献类型： 外文期刊

作者： Lai, Wu-Ji ¹ ; Tian, Cheng-piao ² ; Lu, Jia-Hao ¹ ; Zhu, Hua ³ ; Jiang, Li-he ⁴ ; Lei, Fu-Hou ¹ ; Shen, Li-Qun ¹ ; Wu, Ai ¹ ;

作者机构： 1.Guangxi Univ Nationalities, Coll Chem & Chem Engn, Guangxi Key Lab Chem & Engn Forest Prod,Guangxi C, Key Lab Chem & Engn Forest Prod,State Ethn Affair, Nanning 530006, Peoples R China

2.Guangxi Subtrop Crops Res Inst, Nanning 530001, Peoples R China

3.GuangXi Key Lab Zhuang & Yao Ethn Med, Nanning 530006, Peoples R China

4.Guangxi Univ, Med Coll, Naning 530006, Peoples R China

关键词： DFT; Molecular docking; Molecular dynamics; Rhynchophylline; Isorhynchophylline

期刊名称：JOURNAL OF MOLECULAR LIQUIDS （ 影响因子：6.165； 五年影响因子：5.642 ）

ISSN： 0167-7322

年卷期： 2021 年 340 卷

页码：

收录情况： SCI

摘要： The active components of Gou-teng are indole alkaloids, mainly rhynchophylline (RIN) and isorhynchophylline (IRN). The geometric structures of RIN and IRN were optimized using B3LYP-D3(BJ)/6-311G(2d,p), and the molecular structures of the isomers were compared. Free energy of the solution of RIN and IRN in nine different solutions was calculated. The free energy levels of the solution of RIN and IRN in methanol solution were the lowest. The gap of HOMO-LUMO for RIN was lower than that of IRN. The UV-vis spectrum in the methanol solution and the IR spectra of RIN and IRN were recorded and compared with the results obtained using four different DFT methods. Eight possible intermolecular interaction modes of RIN and IRN were analyzed, and binding energy was calculated using B3LYP-D3(BJ)/def2-TZVP. Numbers 3 and 8 were the optimal interaction modes between RIN and IRN homologous molecules in the methanol solution. The possible action sites of RIN and IRN on nitric oxide and enzymes were analyzed by molecular docking and molecular dynamics, respectively, to reveal their pharmacological effects. RIN and IRN had certain stimulation effects on target proteins, and the effect of IRN was slightly stronger than that of RIN. (C) 2021 Published by Elsevier B.V.