2024 AIChE Annual Meeting
(18c) Investigating the Impact of Molecular Imposters on Crystal Growth Promotion Using Molecular Dynamics Simulations
The crystallization of small molecules is ubiquitous in the realms of materials, pharmaceuticals, and even within biological entities. Some crystallization processes are even associated with diseases, such as gout, which is the most common joint disorder related to crystal formation. Therefore, due to varying demands on crystal morphology and size across different fields, people utilize modifiers to control the crystallization process. Interestingly, previous reports have shown that even without the addition of artificial modifiers, the tautomeric transformation of uric acid molecules can influence crystal growth. Considering the prevalence of functionally similar molecules in the human metabolome, understanding the impact of these molecules on crystallization is crucial. Ongoing experimental research shows that Riboflavin, as a modifier, can switch from a promoter to an inhibitor in a concentration-dependent manner. To elucidate the mechanisms behind these effects, we used molecular dynamics simulations to study the self-assembly of uric acid in the presence of riboflavin and other structurally similar molecules. Our results indicate that molecules with certain similarities can regulate the orientation of crystal molecules in solution, thereby potentially explaining the observed experimental trends. Through functional group substitution, we further confirmed the key factors affecting the crystallization process. In summary, this work reveals new mechanisms by which similar molecules regulate crystal growth, deepening our understanding of crystal-modifier interactions and their impact on crystal growth and structure.
References
- Tang, W.; Smith, C.; Parry, C. B.; Meegan, J.; Rimer, J. D. Molecular Imposters Functioning as Versatile Growth Modifiers of Urate Crystallization. Crystal Growth & Design 2023, 23 (8), 6107–6118.
- Tang, W.; Yang, T.; Morales-Rivera, C. A.; Geng, X.; Srirambhatla, V. K.; Kang, X.; Chauhan, V. P.; Hong, S.; Tu, Q.; Florence, A. J.; Mo, H.; Calderon, H. A.; Kisielowski, C.; Hernandez, F. C. R.; Zou, X.; Mpourmpakis, G.; Rimer, J. D. Tautomerism Unveils a Self-Inhibition Mechanism of Crystallization. Nat Commun 2023, 14 (1).