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目的利用理论对接方法研究黄芩中黄酮类化合物的潜在作用机制。方法选取黄芩中8个黄酮类化合物(包括苷元及其苷),收集现有靶标的晶体结构,利用Schrdinger软件进行计算,以分级标准评价选择性。结果文献报道黄芩黄酮类化合物药理作用共26种,其中与苷元及其苷类化合物对接结果相符的个数分别为9个和25个。表明苷元及其苷类化合物的靶标选择性与虚拟评价有差异,苷类化合物的结果与文献更接近。结论说明虚拟评价技术对于中药复杂作用系统的研究具有较大的实用性,苷元与苷类化合物体内作用效果相似,而体内代谢是药物虚拟评价过程中非常重要的影响因素。
Objective To study the potential mechanism of flavonoids in Astragalus membranaceus using theoretical docking methods. Methods Eight flavonoids (including aglycones and its glycosides) in Astragalus membranaceus were selected and the crystal structures of existing targets were collected. The Schrdinger software was used to calculate the selectivity. Results A total of 26 pharmacological effects of flavonoids from Scutellaria baicalensis Georgi were reported in the literature. The number of glucocorticoids and their glycosides were 9 and 25, respectively. The results showed that the target selectivity of aglycone and its glycosides was different from that of virtual evaluation. The results of glycosides were more similar to those of the literature. The conclusions indicate that the virtual evaluation technology has great practicality for the study of the complex action system of traditional Chinese medicine. Aglycone and glycoside compounds have similar effects in vivo, and in vivo metabolism is a very important factor in the virtual evaluation process of drugs.