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首页> 外文期刊>Crystal growth & design >Cocrystals of active pharmaceutical ingredients - Praziquantel in combination with oxalic, malonic, succinic, maleic, fumaric, glutaric, adipic, and pimelic acids
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Cocrystals of active pharmaceutical ingredients - Praziquantel in combination with oxalic, malonic, succinic, maleic, fumaric, glutaric, adipic, and pimelic acids

机译：活性药物成分的共晶体-吡喹酮与草酸，丙二酸，琥珀酸，马来酸，富马酸，戊二酸，己二酸和庚二酸的组合

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The combination of racemic praziquantel, (RS)-PZQ, with aliphatic dicarboxylic acids of the homologous series HOOC-(CH_2) _n-COOH (with n = 0-8) and the unsaturated analogues of succinic acid as cocrystal formers via liquid-assisted grinding provided a total of nine 1:1 and 2:1 cocrystals with oxalic acid, malonic acid, succinic acid (two polymorphic phases), maleic acid, fumaric acid, glutaric acid, adipic acid, and pimelic acid. The cocrystalline phases were identified first by XRPD analysis and then structurally characterized by IR spectroscopy and, as far as possible, by single-crystal X-ray diffraction analysis. Crystals suitable for XRD analysis were obtained for seven cocrystals and, additionally, for (RS)-PZQ. The analysis of the supramolecular interactions in the crystal structures has shown that the dominant hydrogen bonding patterns within the cocrystals are heterodimeric motifs formed through O-H?O hydrogen bonds between PZQ and the dicarboxylic acids, which mostly contain additionally at least one secondary C-H?O contact. In all crystal structures, the PZQ molecules are connected with each other through cyclic homodimeric hydrogen bonding interactions formed mainly through C-H?O, but also through C-H?π contacts, giving overall 1D, 2D or 3D hydrogen bonded networks. The crystallographic study also allowed us to establish that there are two main rotational conformers for PZQ, which differ in the configuration of the C=O groups in the piperazinone-cyclohexylcarbonyl segment. In the crystal structure of (RS)-PZQ, all four independent molecules in the asymmetric unit have the syn-conformation, which in the hemihydrates, viz. (R)-PZQ·0.5H _2O and (S)-PZQ·0.5H_2O, and all cocrystals except for one are switched to the anti-antagonist.
机译：外消旋吡喹酮（RS）-PZQ与同源系列HOOC-（CH_2）_n-COOH（n = 0-8）的脂族二羧酸和琥珀酸的不饱和类似物通过液体辅助的共晶形成物的组合研磨与草酸，丙二酸，琥珀酸（两个多晶型相），马来酸，富马酸，戊二酸，己二酸和庚二酸共提供了9个1：1和2：1共结晶。共晶相首先通过XRPD分析进行鉴定，然后通过IR光谱进行结构表征，并尽可能通过单晶X射线衍射分析进行结构表征。获得了七个共晶以及（RS）-PZQ的适用于XRD分析的晶体。对晶体结构中超分子相互作用的分析表明，共晶内的主要氢键模式是通过PZQ和二元羧酸之间的OH？O氢键形成的异二聚体基序，其中大多数还包含至少一个次级CH2O接触。在所有晶体结构中，PZQ分子通过主要通过C-H2O，但也通过C-H2π接触形成的环状同二聚氢键相互作用相互连接，从而形成整体1D，2D或3D氢键网络。晶体学研究还允许我们确定PZQ有两个主要的旋转构象异构体，它们在哌嗪酮-环己基羰基链段中C = O基团的构型不同。在（RS）-PZQ的晶体结构中，不对称单元中的所有四个独立分子均具有顺式构象，即半水合物。 （R）-PZQ·0.5H _2O和（S）-PZQ·0.5H_2O，除一个以外的所有共晶体都转换为抗拮抗剂。

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