黄芩中黄酮类成分活性作用的虚拟评价

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。

Virtual evaluation on activities of flavonoids from Scutellaria baicalensis

Objective To explore the investigation method of complicated Chinese materia medica (CMM), the potential action mechanisms of flavonoids from Scutellaria baicalensiswere studied by docking calculation. Methods In total, eight flavonoids (aglycones and their glycosides) from S. baicalensiswere selected as ligand. The crystalline structures of targets related to common diseases were used as the receptors for calculation. The calculations were conducted with Schrodinger software package. The grading standard of selectivity was developed according to G-score between ligands and receptors. Results The total number of reported pharmacologic actions was 26. Among all effects in literatures, nine of them can be deduced from the docking calculation of aglycone. Form of glycosides with grade ++, 25 reported effects can be estimated from calculation. Apparently, the target selectivity of aglycones and their glycosides were different form the virtual evaluation. The virtual evaluation results of glycosides were more close to the reported effects. Conclusion The proposed virtual evaluation method seems an effective way to investigate the complicated system of CMM. It suggests that aglycones may be effective as the form of glucoside in vivo, and metabolism is a very important factor for virtual evaluation.