塞来昔布
无定形固体
分子动力学
结晶学
化学
去玻璃化
材料科学
Crystal(编程语言)
退火(玻璃)
结晶
计算化学
有机化学
计算机科学
生物化学
复合材料
程序设计语言
作者
Piyush Gupta,Arvind K. Bansal,Ramasamy Thilagavathi,Asit K. Chakraborti
标识
DOI:10.1211/jpp.57.10.0005
摘要
Abstract We have investigated the differences in molecular interactions between the crystalline (ordered) and amorphous (disordered) phase of a poorly soluble drug, celecoxib. Molecular interactions in the crystalline phase were investigated with the help of Mercury software, using single crystal X-ray diffracto-metric data for celecoxib. A simulated annealing molecular dynamics approach was used for the assessment of altered molecular interactions in the amorphous phase. Crystalline celecoxib was found to contain an ordered network of H-bonding between all its electron donors (-S=O group, 2-N of pyrazole ring and -C-F) and the acceptor (-N-H). Amorphous celecoxib retained all these interactions in its disordered molecular arrangement, with a relatively stronger H-bonding between the interacting groups, as compared with crystalline celecoxib. However, these inter-molecular interactions differed in strength in the two solid-state forms. The altered configurations of the molecular arrangement in the two phases were supported by the shifts observed in the Fourier-transform infra-red vibrational spectra of respective states. These interactions could have strong implications on devitrification kinetics of amorphous celecoxib, and could further guide the choice of stabilizers for the amorphous form.
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