菊苣小分子化合物对黄嘌呤氧化酶抑制作用的分子对接研究(1)
[摘要]黄嘌呤氧化酶是治疗高尿酸血症药物的关键靶点，中药菊苣提取物具黄嘌呤氧化酶抑制作用，但作用机制仍未探明。该文通过检索相关文献及数据库收集菊苣已知小分子化合物建立配体库，从PDB数据库下载黄嘌呤氧化酶Xray晶体三维结构文件，采用Autodock 42分子对接软件虚拟筛选出菊苣中的黄嘌呤氧化酶抑制剂。通过与原配体TEI(非布司他)相比较，筛选出70 个与靶蛋白有较好结合作用的化合物。对接结果有助于阐释降尿酸作用机制，为菊苣治疗高尿酸血症作用机制研究提供一定的参考。
[关键词]分子对接；菊苣；黄嘌呤氧化酶；虚拟筛选
[Abstract]Human xanthine oxidase is considered to be a target for therapy of hyperuricemia Cichorium intybus is a Chinese plant medicine which widely used in Xinjiang against various diseases In order to screen the inhibitors of xanthine oxidase from C. intybus and to explore main pharmacological actions of cichory a compound collection of C. intybus was built via consulting related references about chemical research on cichory The threedimensional crystal structure of xanthine oxidase(PDB code： 1N5X) from Protein Data Bank was downloaded Autodock 42 was employed to screen the inhibitors of xanthine oxidase from cichory 70 compounds were found to possess quite low binding free energy comparing with TEI(febuxostat) C. intybus contains constituents possessing potential inhibitive activity against xanthine oxidase. It can explain the main pharmacological actions of cichory which can significantly lower the level of serum uric acid ......
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[关键词]分子对接；菊苣；黄嘌呤氧化酶；虚拟筛选
[Abstract]Human xanthine oxidase is considered to be a target for therapy of hyperuricemia Cichorium intybus is a Chinese plant medicine which widely used in Xinjiang against various diseases In order to screen the inhibitors of xanthine oxidase from C. intybus and to explore main pharmacological actions of cichory a compound collection of C. intybus was built via consulting related references about chemical research on cichory The threedimensional crystal structure of xanthine oxidase(PDB code： 1N5X) from Protein Data Bank was downloaded Autodock 42 was employed to screen the inhibitors of xanthine oxidase from cichory 70 compounds were found to possess quite low binding free energy comparing with TEI(febuxostat) C. intybus contains constituents possessing potential inhibitive activity against xanthine oxidase. It can explain the main pharmacological actions of cichory which can significantly lower the level of serum uric acid ......
您现在查看是摘要页，全文长 3631 字符。