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首页> 外文期刊>Crystal growth & design >Importance of molecular shape for the overall stability of hydrogen bond motifs in the crystal structures of various carbamazepine-type drug molecules
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Importance of molecular shape for the overall stability of hydrogen bond motifs in the crystal structures of various carbamazepine-type drug molecules

机译：分子形状对于各种卡马西平型药物分子晶体结构中氢键基序整体稳定性的重要性

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摘要

Carbamazepine, a first generation anticonvulsant, is known to crystallize in various polymorphic forms, all of which exhibit an anti-carboxamide hydrogen bond dimer motif. Furthermore, unless cocrystallized with carboxylic acids, these dimers are also present in most crystal structures of the known carbamazepine solvates. On the other hand, two derivatives of the drug (oxcarbazepine and 10,11-dihydrocarbamazepine) have been reported to adopt hydrogen bond chain motifs in their crystal structures, whereas the epoxy derivative (10,11-epoxycarbamazepine) shows a third mode of hydrogen bonding, syn-dimers. In order to rationalize the differences in hydrogen bonding caused by the small changes in molecular structure, computational searches for the low-energy crystal structures of these drugs were performed and hydrogen bond patterns in both the hypothetical and experimentally determined crystal structures were analyzed. In addition, interaction energies between pairs of molecules were calculated using the SCDS-PIXEL approach, which partitions the intermolecular interaction energy into its different contributions (Coulombic, polarization, dispersion, and repulsion). The importance of overall molecular shape and the influence that this has on the hydrogen bond arrangements in these structures is emphasized.
机译：卡马西平是第一代抗惊厥药，已知会以多种多晶型物形式结晶，所有形式均具有抗羧酰胺氢键二聚体基序。此外，除非与羧酸共结晶，否则这些二聚体也存在于已知的卡马西平溶剂化物的大多数晶体结构中。另一方面，据报道该药物的两种衍生物（奥卡西平和10,11-二氢卡马西平）在其晶体结构中采用氢键链基序，而环氧衍生物（10,11-环氧卡马西平）显示出氢的第三种模式。键合，二聚体。为了合理化由分子结构的微小变化引起的氢键差异，对这些药物的低能晶体结构进行了计算搜索，并分析了假设和实验确定的晶体结构中的氢键模式。另外，使用SCDS-PIXEL方法计算分子对之间的相互作用能，该方法将分子间相互作用能划分为不同的贡献（库伦，极化，色散和斥力）。强调了整体分子形状的重要性及其对这些结构中氢键排列的影响。

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