Prediction and Theoretical
Investigation of the Morphology of Erythromycin
Dihydrate Crystals
Yan Zhang
Key Laboratory of Food
Nutrition and Safety (Tianjin University of Science and
Technology), Ministry of Education, Tianjin 300457, PR
China
*For correspondence:
Email:
cpzyyan@126.com
Received: 20 March 2014
Revised accepted: 1 May
2014
Tropical
Journal of Pharmaceutical Research, June 2014;
13(6): 829-834
http://dx.doi.org/10.4314/tjpr.v13i6.1
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 intra-molecules 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).
Keywords: Erythromycin dihydrate,
Morphology prediction, Theoretical investigation,
Molecular simulation
