A Solid-Solid Phase Transformation of Triclabendazole at High Pressures

Crystals

卷:12

Yanqiang Han¹  Jiequn Tang¹  Zhiyun Wei²  Jinjin Li²  Imran Ali²  Yongli Zhang² 

[1] Key Laboratory for Thin Film and Microfabrication of Ministry of Education, Department of Micro/Nano Electronics, School of Electronic Information and Electrical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China;

[2] Shanghai Key Laboratory of Maternal Fetal Medicine, Shanghai First Maternity and Infant Hospital, School of Medicine, Tongji University, Shanghai 200092, China;

关键词: triclabendazole;    high pressures;    Gibbs free energy;    phase transformation;    crystal structures;    Raman and FT-IR spectroscopy;   

DOI  :  10.3390/cryst12020300

来源: DOAJ

【 摘 要 】

Triclabendazole is an effective medication to treat fascioliasis and paragonimiasis parasitic infections. We implemented a reliable quantum mechanical method which is density functional theory at the level of ωB97XD/6-31G* along with embedded fragments to elucidate stability and phase transition between two forms of triclabendazole. We calculated crystal structure parameters, volumes, Gibbs free energies, and vibrational spectra of two polymorphic forms of triclabendazole under different pressures and temperatures. We confirmed form I was more stable than form II at atmospheric pressure and room temperature. From high-pressure Gibbs free energy computations, we found a pressure-induced phase transformation between form I (triclinic unit cell) and form II (monoclinic unit cell). The phase transition between forms I and II was found at a pressure and temperature of 5.5 GPa and ≈350 K, respectively. In addition, we also studied the high-pressure polymorphic behavior of two forms of triclabendazole. At the pressure of 5.5 GPa and temperature from ≈350 K to 500 K, form II was more stable than form I. However, at temperatures lower than ≈350 K, form I was more stable than form II. We also studied the effects of pressures on volumes and Raman spectra. To the best of our knowledge, no such research has been conducted to determine the presence of phase transformation between two forms of triclabendazole. This is a case study that can be applied to various polymorphic crystals to study their structures, stabilities, spectra, and phase transformations. This research can assist scientists, chemists, and pharmacologists in selecting the desired polymorph and better drug design.

【 授权许可】

Unknown