| 黄芩中四种主要黄酮成分与环氧酶-2的分子对接研究 |
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| 引用本文： | 马宏跃,张启春,周婧,唐于平,段金廒.黄芩中四种主要黄酮成分与环氧酶-2的分子对接研究[J].中医药学报,2009,37(6). |
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| 作者姓名： | 马宏跃 张启春 周婧 唐于平 段金廒 |
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| 作者单位： | 南京中医药大学江苏省方剂研究重点实验室,江苏,南京,210046 |
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| 基金项目： | 江苏省中医药局项目，南京中医药大学青年自然科学基金，江苏省方剂研究重点实验室"青年学者培养计划" |
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| 摘 要： | 目的:黄芩中四种主要黄酮与COX-2进行分子对接。方法:采用软件Molegro Virtual Docker(MVD),以选择性COX-2抑制剂SC-558和6COX共结晶复合物作为受体模板,建立COX-2的活性位点,并对黄芩苷等四种黄酮进行分子对接。结果:黄芩苷、汉黄芩苷、黄芩素、汉黄芩素与6COX发生分子对接的MVD分值分别为-121.64KJ/moL、-124.76KJ/moL、-96.11KJ/moL和-96.68KJ/moL。黄芩苷、汉黄芩苷以及SC-558均能作用于以Leu352,Phe518,Gly526,Val523,Ala527和Ser353等氨基酸残基组成的活性位点。结论:黄芩苷等四种黄酮与COX-2能够成功进行分子对接,其对接位点信息有助于该类化合物抑制COX-2的活性机制的阐释。
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| 关 键 词： | 分子对接 黄芩苷 环氧酶-2 |
Molecular Docking of COX-2 and Four Flavonoids From Scutellaria Baicalensis Georgi |
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| MA Hong-yue,ZHANG Qi-chun,ZHOU Jing,TANG Yu-ping,DUAN Jin-ao.Molecular Docking of COX-2 and Four Flavonoids From Scutellaria Baicalensis Georgi[J].Acta Chinese Medicine and Pharmacology,2009,37(6). |
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| Authors: | MA Hong-yue ZHANG Qi-chun ZHOU Jing TANG Yu-ping DUAN Jin-ao |
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| Institution: | MA Hong-yue; ZHANG Qi-chun; ZHOU Jing; TANG Yu-ping; DUAN Jin-aoNanjing University of Chinese Medicine; Nanjing 210046; Chin; |
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| Abstract: | According to crystal structure of COX-2(PDB:6COX)and its selective inhibitor SC-558,a molecular docking study on the mechanism of interaction between 6COX and four flavonoids from Scutellaria baicalensis Georgi was performed by Molegro Virtual Docker program,to provide some theoretical foundation for its anti-inflammatory mechanism.The results from molecular docking indicated that four flavonoids such as baicalin,wogonoside,baicalein and wogonin,could bind to 6COX by high affinity scores with-121.64 KJ/mol,... |
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| Keywords: | Molecular docking Baicalin COX-2 |
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