Department of Chemistry, Vidya Bharati College, Camp, Amravati, Maharashtra, India.
Bioorg Med Chem Lett. 2012 Jul 15;22(14):4827-35. doi: 10.1016/j.bmcl.2012.05.115. Epub 2012 Jun 7.
In present work, 53 synthetic prodiginines were selected to establish thriving CoMSIA (Comparative Molecular Similarity Indices Analysis) model to explore the structural features influencing their anti-malarial activity. POM (Petra/Osiris/Molinspiration) was carried out to get insight into requirements that can lead to the improvement of the activity of these molecules. The CoMSIA model, based on a combination of steric, electrostatic and H-bond acceptor/donor effects, is with R(2)(cv)=0.738 and R(2)=0.911. The analyses reveal that lipophilicity, hydrogen donor/acceptor and steric factors play crucial role. The study with constructive propositions could be useful for the design of new analogues with enhanced activity.
在本工作中，选择了 53 种合成原卟啉来建立蓬勃发展的 CoMSIA（比较分子相似性指数分析）模型，以探索影响其抗疟活性的结构特征。通过 POM（Petra/Osiris/Molinspiration）深入了解可以提高这些分子活性的要求。该 CoMSIA 模型基于立体、静电和氢键供体/受体效应的组合，具有 R(2)(cv)=0.738 和 R(2)=0.911。分析表明，亲脂性、氢键供体/受体和立体因素起着至关重要的作用。具有建设性建议的研究对于设计具有增强活性的新类似物可能是有用的。
