Studying the Crystal Growth of Selected Active Pharmaceutical Ingredients from Single- and Two-Component Systems above and below the Glass Transition Temperature

2019 ◽  
Vol 19 (2) ◽  
pp. 1031-1040 ◽  
Author(s):  
Olga Madejczyk ◽  
Aldona Minecka ◽  
Ewa Kamińska ◽  
Dawid Heczko ◽  
Magdalena Tarnacka ◽  
...  
Keyword(s):  
Glass Transition ◽  
Crystal Growth ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Active Pharmaceutical Ingredients ◽  
Pharmaceutical Ingredients ◽  
Component Systems ◽  
Two Component ◽  
Two Component Systems

scholarly journals Structure and Glass Transition Temperature of Amorphous Dispersions of Model Pharmaceuticals with Nucleobases from Molecular Dynamics

Pharmaceutics ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1253
Author(s):  
Ctirad Červinka ◽  
Michal Fulem
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Amorphous Materials ◽  
Computational Study ◽  
Pharmaceutical Ingredients ◽  
Quantitative Accuracy ◽  
Racemic Ibuprofen ◽  
Dynamics Simulations

Glass transition temperature (Tg) is an important material property, which predetermines the kinetic stability of amorphous solids. In the context of active pharmaceutical ingredients (API), there is motivation to maximize their Tg by forming amorphous mixtures with other chemicals, labeled excipients. Molecular dynamics simulations are a natural computational tool to investigate the relationships between structure, dynamics, and cohesion of amorphous materials with an all-atom resolution. This work presents a computational study, addressing primarily the predictions of the glass transition temperatures of four selected API (carbamazepine, racemic ibuprofen, indomethacin, and naproxen) with two nucleobases (adenine and cytosine). Since the classical non-polarizable simulations fail to reach the quantitative accuracy of the predicted Tg, analyses of internal dynamics, hydrogen bonding, and cohesive forces in bulk phases of pure API and their mixtures with the nucleobases are performed to interpret the predicted trends. This manuscript reveals the method for a systematic search of beneficial pairs of API and excipients (with maximum Tg when mixed). Monitoring of transport and cohesive properties of API–excipients systems via molecular simulation will enable the design of such API formulations more efficiently in the future.

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