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| 5,6-二芳基-2,3-二氢-1-吡咯里嗪酮类化合物与环氧化酶的分子对接研究 | |
| 引用本文： | 赵丽琴,胡远东,袁越,张涛,张守芳,李松. 5,6-二芳基-2,3-二氢-1-吡咯里嗪酮类化合物与环氧化酶的分子对接研究[J]. 药学学报, 2001, 36(6): 415-418 |
| 作者姓名： | 赵丽琴 胡远东 袁越 张涛 张守芳 李松 |
| 作者单位： | 1. 沈阳药科大学有机合成研究室 2. 军事医学科学院毒物药物研究所 |
| 摘 要： | 目的探讨5,6-二芳基-2,3-二氢-1-吡咯里嗪酮类化合物的作用机制.方法以化合物ZZ-122为例,应用分子对接方法模拟化合物与环氧化酶-1(COX-1)和环氧化酶-2(COX-2)的作用.结果从ZZ-122与COX-1和COX-2的结合模式,形成复合物的分子间相互作用能及相应原子间形成氢键的能力表明,ZZ-122易于与COX-2结合,而不易与COX-1结合.结论ZZ-122可能是一个COX-2选择性抑制剂,但尚需酶结合实验进一步验证. |
| 关 键 词： | 2,3-二氢-1-吡咯里嗪酮 分子对接 环氧化酶-1 环氧化酶-2 |
| 收稿时间： | 2000-08-14 |
STUDIED ON DOCKING OF 5,6-DIARYL-2,3-DIHYDRO-1-PYRROLIZINONE DERIVATIVES WITH CYCLOOXYGENASE |
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| ZHAO Li-qin,HU Yuan-dong,YUAN Yue,ZHANG Tao,ZHANG Shou-fang,LI Song. STUDIED ON DOCKING OF 5,6-DIARYL-2,3-DIHYDRO-1-PYRROLIZINONE DERIVATIVES WITH CYCLOOXYGENASE[J]. Acta pharmaceutica Sinica, 2001, 36(6): 415-418 | |
| Authors: | ZHAO Li-qin HU Yuan-dong YUAN Yue ZHANG Tao ZHANG Shou-fang LI Song |
| Affiliation: | Shenyang Pharmaceutical University, Shenyang 110015, China. zhaolq-98@yahoo.com.cn |
| Abstract: | AIM To theoretically explore the mechanism of action of 5,6 diaryl 2,3 dihydro 1 pyrrolizinone derivatives. METHODS The interactions of the compound ZZ 122 with cyclooxygenase 1 (COX 1) and cyclooxygenase 2 (COX 2) were modeled by docking method. RESULTS According to the binding pattern, intermolecular energy and capacity to form H bond, it was easy for ZZ 122 to bind to COX 2 and not easy to COX 1. CONCLUSION Compound ZZ 122 may be a selective COX 2 inhibitor, which has to be confirmed by experiment. |
| Keywords: | 2 3 dihydro 1 pyrrolizinone docking COX1 COX 2 |
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