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ISSN 1673-9159

主管 广东省高等教育厅

主办 广东海洋大学

海洋真菌来源丁内酯I的单胺氧化酶抑制活性及结构类似物虚拟筛选

2023. 海洋真菌来源丁内酯I的单胺氧化酶抑制活性及结构类似物虚拟筛选. 广东海洋大学学报, 43(6): 119-128. doi: 10.3969/j.issn.1673-9159.2023.06.014
引用本文: 2023. 海洋真菌来源丁内酯I的单胺氧化酶抑制活性及结构类似物虚拟筛选. 广东海洋大学学报, 43(6): 119-128. doi: 10.3969/j.issn.1673-9159.2023.06.014
YANG Yu, ZHOU Longjian, LIU Yayue, WANG Yuan, ZHANG Yi. 2023. Monoamine Oxidase Inhibition of Butyrolactone I from Marine Aspergillus terreus and Virtual Screening of Its Analogs. Journal of Guandong Ocean University, 43(6): 119-128. doi: 10.3969/j.issn.1673-9159.2023.06.014
Citation: YANG Yu, ZHOU Longjian, LIU Yayue, WANG Yuan, ZHANG Yi. 2023. Monoamine Oxidase Inhibition of Butyrolactone I from Marine Aspergillus terreus and Virtual Screening of Its Analogs. Journal of Guandong Ocean University, 43(6): 119-128. doi: 10.3969/j.issn.1673-9159.2023.06.014

海洋真菌来源丁内酯I的单胺氧化酶抑制活性及结构类似物虚拟筛选

  • 基金项目:

    广东省基础与应用基础研究基金自然科学基金(面上项目)(2022A1515010783);广东省科技专项资金-基础与应用基础研究专题(2021A05240);国家自然科学基金(21807015);广东省普通高校重点领域专项(生物医药与健康)(2021ZDZX2064);深圳市科创委基础研究面上项目(JCYJ20220530162014032,JCYJ20190813105005619);湛江市海洋青年人才创新项目(2022E05010)

详细信息
    作者简介:

    杨煜(1998-),男,硕士研究生,研究方向为海洋天然产物。E-mail:yangyu515900@163.com

  • 中图分类号: O629.6

Monoamine Oxidase Inhibition of Butyrolactone I from Marine Aspergillus terreus and Virtual Screening of Its Analogs

  • Fund Project: 广东省基础与应用基础研究基金自然科学基金(面上项目)(2022A1515010783);广东省科技专项资金-基础与应用基础研究专题(2021A05240);国家自然科学基金(21807015);广东省普通高校重点领域专项(生物医药与健康)(2021ZDZX2064);深圳市科创委基础研究面上项目(JCYJ20220530162014032,JCYJ20190813105005619);湛江市海洋青年人才创新项目(2022E05010)
  • 【目的】为研究海洋土曲霉(Aspergillus terreus)C23-3的次级代谢产物中的单胺氧化酶抑制剂及其抑制作用类型,借助计算机模拟方法探讨同类型化合物对单胺氧化酶的潜在抑制活性及构效关系,以开发单胺氧化酶抑制剂。【方法】采用活性引导下的色谱方法分离纯化得到活性化合物,采用核磁共振、质谱、圆二色谱分析鉴定其结构,采用酶标比色法评价化合物对单胺氧化酶抑制作用。使用Autodock vina对其结构类似物进行抑制单胺氧化酶活性虚拟筛选。【结果】1)分离鉴定得到一个具有单胺氧化酶抑制活性的化合物丁内酯I;2)丁内酯I对单胺氧化酶A和单胺氧化酶B的抑制作用为可逆非竞争性抑制,对单胺氧化酶A的半抑制浓度(IC50)为21.45 μmol/L,抑制常数Ki=6.27 μmol/L;对单胺氧化酶B的IC50为24.16 μmol/L,Ki=12.61 μmol/L;3)分子对接显示丁内酯I可与单胺氧化酶形成多个氢键,五元内酯环为α,γ-二芳基取代、含有苯并吡喃或苯并呋喃基团的aspvinone类丁内酯化合物在虚拟筛选中对单胺氧化酶最小结合亲和力得分更低(即结合力更强)。【结论】丁内酯I是可逆的单胺氧化酶抑制剂,对单胺氧化酶的抑制为非竞争性抑制。真菌来源丁内酯类化合物可作为单胺氧化酶抑制剂的新来源。
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出版历程
收稿日期:  2023-07-03

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