Sencanski Milan, Sukalovic Vladimir, Shakib Kaveh, Soskic Vukic, Dosen-Micovic Ljiljana, Kostic-Rajacic Sladjana
Chem Biol Drug Des. 2014 Apr;83(4):462-71. doi: 10.1111/cbdd.12261.
In this paper, we report the molecular modeling of the 5HT2A receptor and the molecular docking of arylpiperazine-like ligands. The focus of the research was on explaining the effects the ligand structure has on the binding properties of the 5HT2A receptor and on the key interactions between the ligands and the receptor-binding site. To see what the receptor–ligand interactions were, various substituents were introduced in one part of the ligand, keeping the rest unchanged. In this way, using a docking analysis on the proposed 5HT2A receptor model, we identified key receptor–ligand interactions and determined their properties. Those properties were correlated with experimentally determined binding affinities in order to determine the structure to activity relationship of the examined compounds.
在本文中，我们报告了5HT2A受体的分子建模以及芳基哌嗪样配体的分子对接。该研究的重点在于解释配体结构对5HT2A受体结合特性的影响以及配体与受体结合位点之间的关键相互作用。为了了解受体 - 配体相互作用是什么，在配体的一部分引入了各种取代基，其余部分保持不变。通过这种方式，利用对所提出的5HT2A受体模型进行对接分析，我们确定了关键的受体 - 配体相互作用并确定了它们的性质。将这些性质与实验测定的结合亲和力相关联，以确定所研究化合物的构效关系。
