【摘要】 目的 基于分子对接方法筛选徐长卿抑制尖吻蝮蛇毒金属蛋白酶的有效组分。方法 使用AutoDock Vina软件对徐长卿[Cynanchum paniculatum(Bunge)Kitag]中化合物与尖吻蝮蛇(Deinagkistrodon acutus)蛇毒金属蛋白酶进行分子对接，采用ADMET对较高结合能组分进行毒性分析，筛选有效抑制组分。结果 与阳性对照穿心莲内酯的对接结合能比较，从徐长卿中筛选出17种具有较高结合能的化合物。通过SwissADME预测毒性，确定10种潜在的无毒性化合物，分别为Cinatratoside B、Paniculatumoside D、Glacoside A、Cynapanoside A、Paeonolide、Paniculatumoside A、Cynatratoside A、Paniculatumoside B、GreenOil、1,6-Dimethylnaphthalene。结论 基于AutoDock Vina虚拟筛选，从徐长卿中筛选出10种具有潜在抑制尖吻蝮蛇毒金属蛋白酶活性的化合物。更多还原

【Abstract】 Objective To screen the effective fractions from Cynanchum paniculatum(Bunge) Kitag based on molecular docking method to inhibit the metalloproteinases of Deinagkistrodon acutus venom. Methods Molecular docking was performed between C.paniculatum and the metalloproteinases of D.acutus venom using AutoDock Vina, and the screened compounds were subjected to ADMET toxicity analysis to investigate the effective inhibitory components. Results Compared with the docking binding energy of the positive control(Andrographolide),17 compounds in C.paniculatum had higher binding energy.The compounds among the 10 compounds that were non-toxic by ADMET analysis were Cinatratoside B,Paniculatumoside D,Glacoside A,Cynapanoside A,Paeonolide, Paniculatumoside A,Cynatratoside A,Paniculatumoside B,GreenOil, 1,6-Dimethylnaphthalene. Conclusion Based on AutoDock Vina method, 17 compounds with the potential to inhibit metalloproteinases of pit viper venom were virtually screened, and 10 were expected to be effective inhibitors.更多还原