Prediction and theoretical investigation of the morphology of erythromycin dihydrate crystals

Abstract

Purpose: To predict and theoretically investigate the morphology of erythromycin dihydrate crystals. Methods: The crystal morphology of erythromycin dihydrate was predicted using the Bravais-Friedel- Donnay-Harker (BFDH) and attachment energy (AE) models of molecular simulation software, Cerius2, in vacuo. Results: The morphology predicted by the two models is approximately consistent. The morphology predicted by AE model was in good agreement with the morphology of crystals grown from solution. The main crystal faces {002}, {101}, {011} and {012} were observed in the morphology predicted by AE model. By cleaving revealable crystal faces in the morphology predicted by AE model, surface chemistry visualization and theoretical analysis based on interaction of H-band net formed in intramolecules or inter-molecules for important morphological forms were performed. Conclusion: The results show that H-band interaction plays a critical role in the plate-like morphology of erythromycin dihydrate, which is in accordance with the theory of Periodic Bond Chain (PBC).