Research Progress on Conformational Polymorphism of Flexible Chain Molecules: Solid-State Structures, Regulation Strategies, and Functional Correlations

Abstract This review aims to elucidate the mechanisms underlying conformational changes of drug molecules during crystallization and to investigate how these changes affect the physicochemical properties and biological characteristics of pharmaceuticals. The study also examines how different crystallization parameters can be utilized to modulate the conformational features of drug molecules, thereby promoting the formation of distinct polymorphs, which in turn directly affect the drug's physicochemical properties. In addition, key challenges are discussed, including the prediction of conformations in complex molecular systems, the evaluation of conformational polymorphic drug stability, and the understanding of the effects of conformational transitions on drug formulations. This research is of great importance for advancing the field of drug crystallization and enhancing the quality of pharmaceuticals.