Simulation and Assignment of the Terahertz Vibrational Spectra of Enalapril Maleate Cocrystal Polymorphs,The Journal of Physical Chemistry A

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Simulation and Assignment of the Terahertz Vibrational Spectra of Enalapril Maleate Cocrystal Polymorphs
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-11-13 , DOI: 10.1021/acs.jpca.0c08093
Margaret P. Davis ₁ , Mizuki Mohara ₂ , Kei Shimura ₂ , Timothy M. Korter ₁

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The identification of crystalline drug polymorphs using terahertz vibrational spectroscopy is a powerful approach for the nondestructive and noninvasive characterization of solid-state pharmaceuticals. However, a complete understanding of the terahertz spectra of molecular solids is challenging to obtain because of the complex nature of the low-frequency vibrational motions found in the sub-3 THz (sub-100 cm^–1) range. Unambiguous assignments of the observed spectral features can be achieved through quantum mechanical solid-state simulations of crystal structures and lattice vibrations utilizing the periodic boundary condition approach. The terahertz spectra of two polymorphs of enalapril maleate are presented here to demonstrate that even large pharmaceuticals can be successfully modeled using solid-state density functional theory, including cocrystalline solids comprised of multiple distinct species. These simulations enable spectral assignments to be made, but also provide insights into the conformational and cohesion energies that contribute to the polymorph stabilities. The results reveal that the Form II polymorph of enalapril maleate is the more stable of the two under ambient conditions, and that this stability is driven by a greater intermolecular cohesion energy as compared to Form I.

中文翻译：

依那普利马来酸酯共晶多晶型太赫兹振动光谱的模拟和分配

使用太赫兹振动光谱法鉴定结晶药物多晶型物是用于固态药物的非破坏性和非侵入性表征的有效方法。但是，由于在低于3 THz（低于100 cm ^–1）中发现的低频振动运动具有复杂的性质，因此要获得对分子固体太赫兹光谱的完整理解是一项挑战。）范围。可以通过使用周期性边界条件方法对晶体结构和晶格振动进行量子力学固态模拟，来实现对所观察到的光谱特征的明确分配。此处显示马来酸依那普利的两个多晶型物的太赫兹光谱，以证明使用固态密度泛函理论，甚至包括由多个不同物种组成的共晶固体，也可以成功地对大型药物进行建模。这些模拟不仅可以进行光谱分配，还可以洞悉有助于多晶型物稳定性的构象和内聚能。结果表明，在环境条件下，马来酸依那普利的II型多晶型物更稳定，

更新日期：2020-11-25

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