Borrego-Sánchez Ana, Hernández-Laguna Alfonso, Sainz-Díaz C Ignacio
Instituto Andaluz de Ciencias de la Tierra (CSIC-University of Granada), Av. de las Palmeras 4, 18100, Armilla, Granada, Spain.
Department of Pharmacy and Pharmaceutical Technology, Faculty of Pharmacy, University of Granada, Campus de Cartuja s/n, 18071, Granada, Spain.
J Mol Model. 2017 Apr;23(4):106. doi: 10.1007/s00894-017-3266-3. Epub 2017 Mar 8.
Anthelmintic praziquantel (PZQ) and its molecular and crystal lattice structures were studied by means of atomistic calculations based on empirical interatomic potentials and quantum mechanical methods (DFT). This chiral drug presents several crystal polymorphs due to the enantiomers (either R or S) or the racemic crystal, and different molecular conformations. The relative configurations of the carbonyl groups in PZQ define these conformations that produce different polymorphs. The polarity of these conformers is quite different and their relative population can vary in media with different polarity. Crystal structures of PZQ were studied by infrared and Raman spectroscopy and their spectroscopical properties were calculated by quantum mechanical methods, assigning many of their bands, and finding a good agreement with experimental data.
通过基于经验原子间势的原子计算和量子力学方法（密度泛函理论）研究了驱虫药吡喹酮（PZQ）及其分子和晶格结构。这种手性药物由于对映体（R或S）或外消旋晶体以及不同的分子构象而呈现出几种晶体多晶型物。PZQ中羰基的相对构型定义了产生不同多晶型物的这些构象。这些构象异构体的极性差异很大，并且它们的相对丰度在具有不同极性的介质中可能会有所不同。通过红外和拉曼光谱研究了PZQ的晶体结构，并通过量子力学方法计算了它们的光谱性质，确定了许多谱带，并与实验数据取得了良好的一致性。
