Understanding the Formation Mechanism of Drug-Polymer Inclusion Complex by Structure Elucidation and Theoretical Calculation
October 2023
TLDR The research shows how certain drug molecules form stable structures with polymers, which could help create new drug forms.
This study investigates the molecular mechanisms behind the formation of drug-polymer inclusion complexes (ICs), focusing on carbamazepine (CBZ) and griseofulvin (GSF). The researchers used microdroplet melt crystallization to elucidate the single-crystal structures of ICs, enabling structural analysis and theoretical calculations. They found that CBZ molecules can form stable channel structures due to mortise-tenon joints and strong π…π interactions, allowing them to exist independently of guest polymers. In contrast, GSF channels require the insertion of guest molecules for stability because they are supported by weaker Cl…O and C-H…π interactions. The study also demonstrates that microdroplet melt crystallization can produce single crystals of ICs of sufficient quality and size for structural elucidation. These insights contribute to understanding the formation of drug-polymer ICs and could aid in the development of new drug forms.
