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《江苏农业科学》[ISSN:1002-1302/CN:32-1214/S]

卷:

第48卷

期数:

2020年第24期

页码:

95-102

栏目:

植物保护

出版日期:

2020-12-30

文章信息/Info

Title:

Virtual screening of HPPD lead compounds from natural products based on molecular docking

作者:

刘学贵¹; 4;  周静瑶²;  黄明远³;  岳丹丹²;  吕梦超²;  孙羽俅²;  高品一²;  李丹琦¹; 5

1.沈阳化工大学功能分子研究所，辽宁沈阳 110142； 2.沈阳化工大学制药与生物工程学院，辽宁沈阳110142；3.沈阳科技学院，辽宁沈阳 110000； 4.硼镁资源开发与精细化工技术国家地方联合工程实验室，辽宁沈阳 110142；5.辽宁省绿色功能分子设计与开发重点实验室，辽宁沈阳 110142

Author(s):

Liu Xuegui; et al

关键词:

对羟基苯基丙酮酸双加氧酶; 除草剂; 分子对接; 天然产物; 先导化合物; 筛选; 吡草酮

Keywords:

-

分类号:

S482.4

DOI:

-

文献标志码:

A

摘要:

对羟基苯丙酮酸双加氧酶(p-hydroxyphenylpyruvate dioxygenase，简称HPPD)作为一种化学除草剂的重要靶标酶已引起越来越多的关注。基于分子对接技术，以HPPD靶蛋白为受体，通过研究配体与受体的结合模式，以商品化除草剂吡草酮为阳性对照，对课题组从天然植物透骨草和紫花苜蓿中分离得到的41个化合物进行虚拟筛选，根据对接得分以及分析结合模式得出10个对靶标活性位点具有较好潜在抑制活性的化合物，同时，分数高于吡草酮的化合物4′-氧-(赤型-β-愈创木脂甘油基)醚、4′-氧-(苏型-β-愈创木脂甘油基)醚和(3R)-7-羟基-2′，4′，5′-三甲氧基-异黄烷-7-氧-β-D-葡萄糖苷不仅可以完全嵌入HPPD活性囊中，且存在与吡草酮相似的氨基酸残基作用以及氢键和π-π堆积等作用。上述结果对设计新型高效的HPPD抑制除草剂具有重要的指导意义，也为使用计算技术开发新型HPPD抑制剂除草剂提供了重要参考。

Abstract:

-

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备注/Memo

备注/Memo:

收稿日期：2020-10-27
基金项目：国家重大研发计划(编号：2018YFD0200102)。
作者简介：刘学贵 (1972—)，男，山东安丘人，教授，主要从事天然产物活性成分功能性研究。E-mail：liuxuegui@syuct.edu.cn。
通信作者：高品一，博士，副教授，主要从事天然产物研究，E-mail：gpy1981@126.com；李丹琦，博士，讲师，主要从事天然产物研究，E-mail：lidanqi@yeah.net。

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更新日期/Last Update: 2020-12-20