| 胆碱酯酶重活化剂PAM类构型、构象问题 |
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| 引用本文： | 焦克芳,张普文. 胆碱酯酶重活化剂PAM类构型、构象问题[J]. 军事医学科学院院刊, 1988, 0(5) |
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| 作者姓名： | 焦克芳 张普文 |
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| 作者单位： | 军事医学科学院毒物药物研究所，军事医学科学院毒物药物研究所 |
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| 摘 要： | 本文参考X-衍射数据,采用MNDO程序计算了不同构型、构象PAM类的生成热,结合核磁共振数据讨论了PAM类构象等问题.结果表明,PAM类在水溶液中:顺式体肟基可以自由旋转,任何一种构象都可能成为药效构象;反式体肟基本不可能存在稳定的平面构象,其药效构象只能是优势构象.用MNDO程序中反应途径的计算法,还计算了顺、反式肟基构型相互转变的势垒,为探讨PAM类重活化机理提供了一定的参考.
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| 关 键 词： | PAM 构型和构象 MNDO 生成热 势垒 |
THE CONFIGURATION AND CONFORMATION OF THE CHOLINESTERASE REACTIVATING AGENT PAM |
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| Jiao Kefang,Zhang Puwen Institute of Pharmacology and Toxicology,Academy of Military Medical Sciences. THE CONFIGURATION AND CONFORMATION OF THE CHOLINESTERASE REACTIVATING AGENT PAM[J]. Bulletin of the Academy of Military Medical Sciences, 1988, 0(5) |
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| Authors: | Jiao Kefang Zhang Puwen Institute of Pharmacology Toxicology Academy of Military Medical Sciences |
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| Abstract: | In the present paper,the heat of formation of PAM was calculated for various configurations and conformations by the MNDO program using 2-PAM X-diffraction data as reference.The conformations of PAM were discussed in combination with the NMR data.The results indicated that the cis-configurated oximes might rotate freely in aqueous,solution of PAM,hence any conformation might be the drug-effective;while the trans-configurated oximes could not rotate freely,therefore their drug-effective conformation should be the optimum or nearly optimum.The potential barriers from cis-to trans-configuration were calculated by the reaction path calculation method from MNDO program.The results were helpful in the discussion of PAM reactivating mechanism. |
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| Keywords: | PAM configuration and conformation MNDO the heat of formation potential barriers |
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