基于分子对接技术探讨“附子无干姜不热”的作用机制  

Mechanism of Aconiti Lateralis Radix Praeparata Exhibiting Fewer Hot Characteristics without Zingiberis Rhizoma Based on Molecular Docking Technology

作　　者：张璐[1,2] 王建[1] 李洋[1,2] 陆小华[1,2] 周厚琴[1,2] 赵艳玲[2] 

机构地区：[1]成都中医药大学药学院,四川成都611137 [2]解放军第302医院药学部,北京100039

出　　处：《中国医院用药评价与分析》2017年第10期1297-1300,1303,共5页Evaluation and Analysis of Drug-use in Hospitals of China

基　　金：国家自然科学基金资助项目(No.81173571;No.81573631)

摘　　要：目的:利用分子对接技术,探讨"附子无干姜不热"的作用机制。方法:利用相关数据库和Autodock 4.2软件,将附子、干姜中乌头碱、次乌头碱、新乌头碱、6-姜酚、8-姜酚、10-姜酚和6-姜烯酚等7种主要成分与线粒体钙离子单向转运蛋白(mitochondrial calcium uniporter,MCU)进行分子对接。结果:在温度保持在298.15 K的条件下,乌头碱、次乌头碱、新乌头碱、6-姜酚、8-姜酚、10-姜酚和6-姜烯酚与MCU(4XSJ)的抑制常数分别为180.40、258.88、430.37、574.20、130.57、629.48和167.00 mmol/L,与MCU(4XTB)的抑制常数分别为199.380 00μmol/L,2.760 00、0.218 37、1.370 00、1.780 00、3.660 00 mmol/L和0.217 14μmol/L。结论:"附子无干姜不热"的作用机制可能与干姜中6-姜酚、6-姜烯酚和10-姜酚竞争性抑制乌头碱与Pro1130氨基酸残基和Asp148氨基酸残基结合,减弱乌头碱对MCU(4XTB)以及MCU(4XSJ)的抑制作用有关。OBJECTIVE：To probe into the mechanism of Aconiti Lateralis Radix Praeparata （ ALRP ） exhibiting fewer hot characteristics without Zingiberis Rhizoma （ ZR） by molecular docking technology .METHODS：By using the relevant database and Autodock 4.2 software, molecular docking was conducted between aconitine , hypaconitine, new aconitine, 6-gingerol , 8-gingerol , 10-gingerol and 6-ginger-ene phenol in ALRP and ZR and mitochondrial calcium uniporter （ MCU ） protein molecule .RESULTS：Under the condition of keeping the temperature at 298.15 K, the inhibitory concentrations of aconitine, hypaconitine, new aconitine, 6-gingerol, 8-gingerol, 10-gingerol and 6-ginger-ene phenol inhibiting MCU protein （4XSJ ） were respectively 180.40 mmol/L, 258.88 mmol/L, 430.37 mmol/L, 574.20 mmol/L, 130.57 mmol/L, 629.48 mmol/L and 167.00 mmol/L, and MCU protein （4XTB） were respectively 199.38000 μmol/, 2.76000 mmol/L, 0.21837 mmol/L, 1.37000 mmol/L, 1.78000 mmol/L, 3.66000 mmol/L and 0.21714μmol/L.CONCLUSIONS：The mechanism of ALRP exhibiting fewer hot characteristics without ZR may be related to competitive inhibition of 6-gingerol , 6-ginger-ene phenol and 10-gingerolon Pro1130 amino acid residues binding with Asp148 amino acid residues, which can weaken the inhibition on aconitine MCU（4XTB） and MCU（4XSJ）.

关 键 词：附子 干姜 分子对接 作用机制 

分 类 号：R932[医药卫生—生药学]