目的 利用理论对接方法对当归苯酞类和萜类成分可能的活性进行虚拟评价。方法 选取当归苯酞类和萜类11种成分作为配体,选取与疾病相关的靶标晶体结构作为受体,利用Schrdinger软件进行对接计算。根据对接得分G-score进行分级评价。结果 当归苯酞类和萜类除具有文献报道的药理作用外,还可能用于肿瘤、糖尿病、类风湿性关节炎、皮肤病、白血病、肝硬化、肾病综合征的治疗。对接结果显示当归苯酞类和萜类作用较弱。结论 通过虚拟评价得到的结果与实验研究和临床报道一致,当归苯酞类和萜类挥发油成分可能的药效作用需要从实验上进一步证实。计算机辅助药物筛选联合实验技术是一种快速有效的研究中药作用机制的方法。

Objective To evaluate the potential activities of phthalides and terpenoids from Angelica sinensis by theoretical docking calculation.Methods Eleven components of phthalides and terpenoids were selected as ligand.The crystalline structures of targets related to common diseases were used as the receptors for calculation.The calculations were conducted with Schrdinger software package.The grading standard of selectivity was developed according to G-score between ligands and receptors.Results In addition to the medical treatments reported in the literature,the study also indicated that these two classes of compounds may be used for the treatment of tumor,diabetes,rheumatoid arthritis,dermatosis,leukemia,liver cirrhosis,and nephrotic syndrome.According to the docking results, the effects of phthalides and terpenoids may not be so strong.Conclusion The effects of phthalides and terpenoids on diseases founded through virtual evaluation accord greatly with those reported in the experiment and clinic.Although the study provides potential treatments of volatile oil in phthalides and terpenoids from A.sinensis,it also needs futher experimental work to be confirmed.The combination of computer-aided drug evaluation technique and experiment is definitely an important and fast way to investigate the effects and mechanisms of Chinese materia medica.

科技部支撑项目(2007BAI41B01)；天津市应用基础与前沿技术项目(07TCZDJC05300)