Article(id=1236687123496104884, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1236687122619495346, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=null, receivedDateStr=null, revisedDate=null, revisedDateStr=null, acceptedDate=1655049600000, acceptedDateStr=2022-06-13, onlineDate=1772778786776, onlineDateStr=2026-03-06, pubDate=1682784000000, pubDateStr=2023-04-30, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1772778786776, onlineIssueDateStr=2026-03-06, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1772778786776, creator=13701087609, updateTime=1772778786776, updator=13701087609, issue=Issue{id=1236687122619495346, tenantId=1146029695717560320, journalId=1235980733773295621, year='2023', volume='32', issue='8', pageStart='761', pageEnd='864', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1772778786568, creator=13701087609, updateTime=1772779118928, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1236688516713861515, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1236687122619495346, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1236688516713861516, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1236687122619495346, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=840, endPage=846, ext={EN=ArticleExt(id=1236687123722597304, articleId=1236687123496104884, tenantId=1146029695717560320, journalId=1235980733773295621, language=EN, title=Virtual screening of inhibitors for xanthine oxidase, columnId=null, journalTitle=Chinese Journal of New Drugs, columnName=null, runingTitle=null, highlight=null, articleAbstract=
Objective: To identify new potential xanthine oxidase (XO) inhibitors through hierarchical virtual screening.
Methods: The pharmacophore model was constructed based on receptor-ligand crystal complex. And a decoy set was used to verify the pharmacophore model. On this basis, the model was used to find potential XO inhibitors from ZINC natural-products database by combining with molecular docking, ADMET prediction and molecular dynamics simulation.
Results: The optimized pharmacophore model contained two hydrogen bond acceptors, two hydrophobic centers, one negative ionizable center and one aromatic ring center. The docking results of the decoy set indicated that the constructed pharmacophore model had high sensitivity and specificity. Molecule ZINC0934445 which was obtained through hierarchical virtual screening was predicted to have good inhibitory activity and drug-like properties. And molecular dynamics simulation results also showed that its binding free energy was better than the positive drug febuxostat.
Conclusion: A variety of computer virtual screening technologies were comprehensively integrated to identify novel XO inhibitors. And one potential active molecule ZINC09344458 was discovered from natural products, which would relieve pain associated with gout. This study provided an alternative method for relevant experimental studies on the development of gout therapeutic drugs.
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目的： 基于层级虚拟筛选策略发掘潜在的黄嘌呤氧化酶（xanthine oxidase, XO）抑制剂。
方法： 基于XO受体-配体晶体复合物构建药效团模型，并用诱饵分子进行验证。在此基础上，利用该模型对ZINC天然产物数据库进行虚拟筛选，结合分子对接、ADMET预测和分子动力学模拟发现潜在的XO抑制剂。
结果： 建立的最优药效团模型包含2个氢键受体、2个疏水基团、1个负电荷中心和1个芳环中心。诱饵分子结果证明建立的药效团模型具有较好的敏感性和特异性。经层级虚拟筛选得到的分子ZINC09344458预测表现出良好的抑制活性及类药性。在分子动力学模拟中，其结合自由能优于已知阳性化合物。
结论： 整合多种计算机虚拟筛选技术挖掘XO抑制剂，从天然产物中挖掘到1个治疗痛风的潜在活性分子ZINC09344458，为痛风药物开发的相关实验研究提供设计思路。
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董俊敏，女，博士研究生，主要从事新药的设计与合成研究。联系电话：(010)63926402，E-mail: djunmin0412@163.com。
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董俊敏，女，博士研究生，主要从事新药的设计与合成研究。联系电话：(010)63926402，E-mail: djunmin0412@163.com。
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