豨莶草对黄嘌呤氧化酶和环氧合酶-2双重抑制作用的虚拟筛选

目的 探究豨莶草对黄嘌呤氧化酶（XOD）和环氧合酶-2（COX-2）具有双抑制活性成分及结合机制。方法 由TCMSP数据库筛选得出豨莶草所含化合物成分，以XOD、COX-2为目标，使用Autodock Tools软件对化合物进行虚拟筛选，并使用Pymol软件针对代表性活性成分与黄嘌呤氧化酶、环氧合酶作用模式进行分析。结果 豨莶草所含的活性成分与XOD的结合能，在-5.0 kcal·moL^-1以下的有5种化合物，与COX-2的结合能，在-5.0 kcal·moL^-1以下的有9种化合物。根据分子间作用力来看，豨莶草中的豆甾醇、豨莶精醇对这两种蛋白的活性位点有氢键相互作用和疏水相互作用。结论 豨莶草中的豆甾醇、豨莶精醇成分可能对XOD和COX-2有双重抑制的效果。

Study on dual inhibition of Xanthine oxidase and cyclooxygenase-2 of Siegesbeckia orientalis L. by virtual screening

Objective To explore the active components and binding mechanism of Siegesbeckia orientalis L. on xanthine oxidase and cyclooxygenase-2.Methods Compounds in Herba Siegesbeckiae were screened from TCMSP database. Taking XOD and COX-2 as targets, Autodock Tools was used for virtual screening of compounds, and Pymol software was used to analyze the interaction modes of representative active ingredients with xanthine oxidase and cyclooxygenase-2.Results The binding energy of 5 compounds with xanthine oxidase was less than -5.0 kcal·moL^-1, and the binding energy of 9 compounds with cyclooxygenase was less than -5.0 kcal·moL^-1.According to the intermolecular forces, the stigmasterol and darutigenol in Herba Siegesbeckiae had hydrogen bond interaction and hydrophobic interaction on the active sites of the two proteins. Conclusion Siegesbeckiol and darutigenol may have a double inhibitory effect on Xanthine oxidase and Cyclooxygenase-2 in Herba Siegesbeckiol.