基于分子对接技术的黄芩提取物包合作用研究

A Study on the Clathration of Scutellaria Baicalensis Extracts Based on the Molecular Docking Technology

目的通过计算机辅助药物设计的方法比较β-环糊精(β-cyclodextrin,β-CD)及其常见衍生物对黄芩提取物中主要的黄酮成分的包合效果,寻找对黄芩提取物整体包合效果好的环糊精,为黄芩提取物整体入药制剂研究提供理论参考。方法从蛋白质晶体数据库PDB(www.rcsb.org)中获取β-CD的分子模型,经构象优化计算后并以此为基础,分别建立羟丙基-β-环糊精(hydroxypropyl-β-cyclodextrins,HP-β-CD)、羧甲基-β-环糊精(carboxymethyl-β-cyclodextrin,CM-β-CD)、磺丁基醚-β-环糊精(sulfobutylether-β-cyclodextrin,SBE-β-CD)和甲基-β-环糊精分子模型(methyl-β-cyclodextrin,Me-β-CD),同时建立黄芩提取物中4种主要成分(黄芩苷、黄芩素、汉黄芩苷、汉黄芩素)的分子模型。通过分子对接得出它们之间两两的平均结合能,参考黄芩提取物粗制品与精制品中各成分含量,得出不同环糊精对黄芩提取物的总体包合效果。结果环糊精及其衍生物对黄芩提取物的总体包合效果为:SBE-β-CD>HP-β-CD>Me-β-CD>CM-β-CD>β-CD。结论SBE-β-CD对黄芩提取物的包合效果最好,HP-β-CD其次。

Objective To compare the effect ofβ-cyclodextrin(β-CD)and its common derivatives on the main flavonoids in Scutellaria baicalensis by means of computer-aided drug design,search the cyclodextrin with good overall clathration on Scutellaria baicalensis extracts,and provide theoretical references for the overall drug preparation study of Scutellaria baicalensis extracts.Methods The molecular model ofβ-CD was obtained from the proteincrystal database.Hydroxypropyl-β-cyclodextrin(HP-β-CD),Carboxymethyl-β-cyclodextrin(CM-β-CD),Sulfobutylether-β-cyclodextrin(SBE-β-CD)and Methyl-β-cyclodextrin(ME-β-CD)were prepared on the basis of the conformational optimization calculation.The molecular models of four main components(baicalin,baicalein,wogonoside,and wogonin)in Scutellaria baicalensis extracts were established.The overall clathration of different cyclodextrins on Scutellaria baicalensis extracts were detected by using the molecular docking technology to obtain the average binding energies of Scutellaria baicalensis extracts and referring to the content of different components in the crude and refined Scutellaria extracts.Results The overall clathration of cyclodextrin and its derivatives on Scutellaria baicalensis extracts were as follows:SBE-β-CD>HP-β-CD>Me-β-CD>CM-β-CD>β-CD.Conclusion SBE-β-CD has the best clathration on Scutellaria baicalensis extracts followed by HP-β-CD.