Revealing the Molecular Mechanism of Cosolvency Based on Thermodynamic Phase Diagram, Molecular Simulation, and Spectrum Analysis: The Tolbutamide Case
Xin Li, Na Wang, Yingjie Ma, Xiongtao Ji, Yunhai Huang, Xin Huang, Ting Wang, Lina Zhou, Hongxun Hao
Abstract
Cosolvency has been observed in many systems. To reveal the mechanism of cosolvency from the molecular level, the effects of molecular conformation, supramolecular clusters, and interactions on cosolvency were systematically investigated using tolbutamide as a model compound, through experimental exploration, spectral detection, and molecular simulation. The results show that, under the influence of intermolecular and intramolecular interactions, the dominant solute molecular conformations transform and the supramolecular clusters change in different solution systems, which then lead to the cosolvency phenomena.
Topics & Concepts
Supramolecular chemistryIntramolecular forceTolbutamideMolecular dynamicsMechanism (biology)Intermolecular forcePhase diagramChemical physicsComputational chemistryChemistryBiological systemPhase (matter)MoleculePhysicsBiologyStereochemistryOrganic chemistryDiabetes mellitusQuantum mechanicsEndocrinologyCrystallization and Solubility Studiesnanoparticles nucleation surface interactionsSolidification and crystal growth phenomena