摘要
目的明确红茴香降尿酸的活性成分及作用机制。方法通过检索相关文献建立红茴香已知小分子化合物配体库,从蛋白PDB数据库获得黄嘌呤氧化酶相关蛋白(1N5X,1FIQ)作为筛选降尿酸药物靶点,用Discovery Studio 3. 0(DS)中Lib Dock对接模块虚拟筛选黄嘌呤氧化酶抑制剂,用ADMET模块对药代动力学性质进行预测。结果红茴香中的黄酮苷类成分包括槲皮素-4'-O-β-D-葡萄糖苷、槲皮苷、芹菜素-6-O-β-D-芦丁糖苷等,与1N5X,1FIQ具有较高的对接分数和较为适合的ADMET性质。结论红茴香中黄酮苷类通过抑制黄嘌呤氧化酶活性具有降尿酸活性,可为进一步研究开发降尿酸药物提供参考。
Objective To make the material basis and mechanism of Illicium lanceolatum in lowering uric acid clear. Methods A molecular compound data bank of Illicium lanceolatum was established as ligand by searching the relevant literature. The three-dimensional crystal structure of xanthine oxidase( PDB code: 1 N5 X,1 FIQ) from Protein Data Bank was downloaded to be a target on selecting candidates of hyperuricemia. The molecular docking method was used to screen the inhibitors of xanthine oxidase from Illicium lanceolatum by Discovery Studio( DS 3. 0) LibDock. The pharmacokinetic properties were also predicted by Discovery Studio/ADMET. Results The flavone glycosides from Illicium lanceolatum,including quercetin-4'-O-β-D-glucoside,quercitrin and apigenin-6-O-β-D-lutinoside,show higher docking score with1 N5 X and 1 FIQ,and also have suitable ADMET properties. Conclusion The flavone glycosides from Illicium lanceolatum possess uric acid reduction activity by inhibition of xanthine oxidase,providing reference for further development of new drugs of hyperuricemia.
引文
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