基于分子对接的二至丸影响衰老细胞模型AQP1、AQP2表达的潜在物质基础与作用机制研究  

Study on Potential Substance Basis and Mechanism of Erzhi Pill in treatment of aging based on Molecular Docking

作　　者：单思[1] 张婉晴 王沐晨 高鹏 严小军[1] 刘红宁[1] SHAN Si;ZHANG Wan-qing;WANG Mu-chen;GAO Peng;YAN Xiao-jun;LIU Hong-ning(Research Center for Differentiation and Development of TCM Basic Theory of Jiangxi University of Chinese Medicine,Jiangxi Province Key Laboratory of TCM Etiopathogenisis,Nanchang 330004,China)

机构地区：[1]江西中医药大学中医基础理论分化发展研究中心,江西省中医病因生物学重点实验室,江西南昌330004

出　　处：《时珍国医国药》2022年第7期1612-1616,共5页Lishizhen Medicine and Materia Medica Research

基　　金：江西省自然科学基金青年项目(20192BAB215052);江西省教育厅科技项目(GJJ190681);江西中医药大学博士启动基金项目(2019WBZR010)。

摘　　要：目的 通过分子对接与生物实验研究二至丸调控水通道蛋白AQP1、AQP2表达延缓衰老的潜在物质基础与作用机制。方法 将二至丸活性成分与AQP1、AQP2运用AutoDock Vina进行分子对接。利用成人成纤维细胞复制衰老细胞模型,WB检测AQP1、AQP2蛋白表达情况。结果 二至丸活性成分均与AQP1、AQP2分子结合能affinity<-6.5 kcal·mol^(-1),可自发结合。WB结果表明,与对照组同代细胞相比,二至丸含药血清组AQP1表达升高,仅F10组差异有统计学意义(P<0.05),F6、F10二至丸含药血清组AQP2表达降低,F8、F12二至丸含药血清组AQP2表达升高,仅F6组差异有统计学意义(P<0.05)。结论 二至丸活性成分能与AQP1、AQP2自发结合,可能通过影响AQP1、AQP2表达调控炎症和水液代谢,发挥延缓衰老作用。Objective To explore the material basis and mechanism of Erzhi Pill delaying aging through regulating AQP1 and AQP2 protein expression based on molecular docking and biological experiments.Methods The active components of Erzhi Pill were obtained and screened by TCMSP,The 3 D structure files of AQP1 and AQP2(receptors) were downloaded from RCSB PDB.The molecular docking was carried out by Autodock Vina.The expression of AQP1 and AQP2 were detected by Western blot.Results The binding energies of AQP1 and AQP2 were less than-6.5 kcal·mol^(-1),the ligand and the receptor could bind spontaneously.Western Blot showed that,compared with the same generation cells in the control group,the expression of AQP1 in Erzhi Pill serum group was increased,and the difference was statistically significant in F10 group(P< 0.05),the expression of AQP2 in F6,F10 Erzhi Pill serum group was decreased,and the expression of AQP2 in F8,F12 Erzhi Pill serum group was increased,and the difference was statistically significant in F6 group(P< 0.05).Conclusion The active components of Erzhi Pill can spontaneously combine with AQP1 and AQP2,which may play a role in delaying aging by regulating inflammation and water metabolism,through regulating the expression of AQP1 and AQP2.

关 键 词：二至丸 衰老 水通道蛋白 分子对接 物质基础 作用机制 

分 类 号：R285[医药卫生—中药学]