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目的利用理论对接方法对栀子中环烯醚萜类成分的可能活性进行虚拟评价。方法选取6个栀子环烯醚萜类成分,收集现有常见靶标的晶体结构,利用Schro¨dinger软件进行计算,以分级标准评价选择性。结果环烯醚萜类的选择性靶标涉及癌症、炎症、肺结核、阿尔茨海默痴、痴呆、糖尿病、哮喘、慢性阻塞性肺疾病、心衰、高血压、自身免疫疾病、抑郁症、疟疾等疾病。糖基对于环烯醚萜类的作用具有重要影响,饱和五元环对于提高选择性具有较大意义。结论虚拟评价发现的环烯醚萜苷的活性作用与报道的实验结果吻合较好,表明该技术具有较大的实用性,本研究为利用理论手段研究中药的作用机制进行了有益的尝试。
Objective To make a virtual evaluation of the possible activity of iridoids in gardenia by theoretical docking method. Methods Six terpenoid iridoids were selected to collect the crystal structures of existing common targets. The Schro ̈dinger software was used to calculate the selectivity. Results Selective Targets of Ileoids Involve Cancer, Inflammation, Tuberculosis, Alzheimer’s Dementia, Dementia, Diabetes, Asthma, Chronic Obstructive Pulmonary Disease, Heart Failure, Hypertension, Autoimmune Disease, Depression, Malaria, etc. disease. Glycosyl groups play an important role in the action of iridoids. Saturated five-membered rings have great significance for improving selectivity. Conclusion The virtual evaluation of the activity of iridoid glycosides is in good agreement with the reported experimental results, indicating that this technology has great practicality. This study has made a useful attempt to study the mechanism of action of traditional Chinese medicine using theoretical methods.