摘要
采用直接药物设计中的全新药物设计方法,以脒霉素为研究对象,利用量化软件Hyperchem和MOPAC6.0中的AM1方法对其在体内各种酶作用下产生一氧化氮的反应机理进行了量子化学研究,全参数优化了反应过程中反应物、产物的几何构型,通过研究此过程中各化合物的的能量、相关键长及相关净电荷的变化,讨论了这个机制的合理性。
De novo drug design was used to investigate a series of changes of Amidinomycin forming nitric oxide under the action of all kinds of synthases using the software of quantum chemistry HYPERCHEM and the semiempirical method AM1 in body . All the compounds in the reaction mechanism were optimized. The changes of energies, the related bonds and the related net charges of all the compounds in the reaction were studied and the rationality of the reaction mechanism was discussed.
关键词
一氧化氮
脒霉素
半经验计算
药物设计
反应机理
Nitric oxide
Amidinomycin
Semiempirical method
Drug design
Reaction mechanism.
