Department of Pharmaceutical Sciences, School of Pharmacy, Howard University, 2300 4th Street NW, Washington, DC 20059, USA.
Bioorg Med Chem. 2013 Jun 1;21(11):3272-9. doi: 10.1016/j.bmc.2013.03.036. Epub 2013 Mar 30.
In this paper, we investigated the previously synthesized anticonvulsant enaminone ethyl ester analogs using the computational gaussian 03 programs. The significant chemical features of the enaminone compounds that lead to positive anticonvulsant activity were identified. From our analyses, we believe that the neutrality of the phenyl ring may be important for binding in the hydrophobic pocket of the active site and that the binding of the phenyl substituent is the main reason why some analogs are active and others are inactive.
在本文中,我们使用高斯 03 程序研究了先前合成的具有抗惊厥作用的烯胺酮乙酯类似物。确定了导致烯胺酮化合物具有阳性抗惊厥活性的重要化学特征。通过分析,我们认为芳基环的中性对于结合活性部位的疏水性口袋可能很重要,而芳基取代基的结合是一些类似物具有活性而另一些类似物没有活性的主要原因。