论文部分内容阅读
本文报道一类双吡啶季铵盐化合物,对抗小鼠有机磷酸酯化合物中毒有效,其中一些化合物的抗毒效价超过了文献报道的HI-6,HGG-42的水平。为探讨其构效关系,用EHMO方法计算了23个化合物的分子轨道指数,从中发现吡啶环Ⅱ和羰基可能是化合物的活性部位,影响抗毒作用的因素有二个,并再次设计合成了二个新化合物,量化计算预测的抗毒效价与药理结果一致。化合物与胆碱N受体结合有较强的选择性,根据计算,提出了其可能的作用模式,推测N受体活性部位除有文献报道的阴离子部位、亲酯中心、疏水区域外,还可能有轨道作用部位。
This paper reports a class of bispyridinium quaternary ammonium compounds against mice organophosphate compounds poisoning effective, some of which compounds antitoxic titers more than the reported HI-6, HGG-42 levels. To explore the structure-activity relationship, the molecular orbital index of 23 compounds was calculated by EHMO method. It was found that pyridine ring Ⅱ and carbonyl may be the active sites of compounds. There are two factors that affect the antitoxic effect. A new compound, quantified predicted anti-drug potency and pharmacological results. Compounds with a strong selectivity of choline N receptor binding, according to the calculation, put forward its possible mode of action, speculated that the active site of N receptors in addition to the reported anionic sites, lipophilic centers, hydrophobic regions may also Orbital role of the site.