Saxena Mridula, Gaur Stuti, Prathipati Philip, Saxena Anil K
Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow 226001, India.
Bioorg Med Chem. 2006 Dec 15;14(24):8249-58. doi: 10.1016/j.bmc.2006.09.018. Epub 2006 Sep 28.
3D QSAR studies on the title compounds led to the development of a model with three biophoric sites and six secondary sites viz. H-acceptor (ACC), H-donor (DON), heteroatom (presence), hydrophobic (hydrophobicity), steric (refractivity), and a ring (presence) along with total hydrophobicity and total refractivity as global properties. The model predicted the test set of compounds reasonably well. Three of the five newly synthesized 2-substituted octahydropyrazinopyridoindoles have shown potent antihistaminic H(1) activity with less toxicity and sedation potential.
对标题化合物的三维定量构效关系（3D QSAR）研究促成了一个模型的开发，该模型具有三个生物活性位点和六个二级位点，即氢受体（ACC）、氢供体（DON）、杂原子（存在）、疏水（疏水性）、立体（折射性）和环（存在），以及总疏水性和总折射性作为全局性质。该模型对化合物测试集的预测相当不错。五个新合成的2-取代八氢吡嗪并吡啶吲哚中有三个显示出强效的抗组胺H(1)活性，且毒性和镇静潜力较小。
