Racemic Ibuprofen Morphology: Molecular Modelling and Experimental

Abstract:

Crystal morphology remains an important aspect in pharmaceutical industries and thus lengthy experimentally determined morphology becomes a routine. This leads to advancement of molecular modeling to assist in crystal morphology determination. Morphology of racemic ibuprofen can be grown in PEG 300 solvent and simulated via molecular modeling, the computational technique. The resulting morphology dictates its feasibility and prepares for further necessary control to produce desired morphology. Tuning up the morphology can be done by rationalizing out via molecular modeling the effect of the solvent and crystallization method. Solvent effect persists to influence crystal morphology mainly via interaction of hydrogen bond specific at different facets. However, the influence of solvent-surface interaction in enhancing or inhibiting crystal growth is still not completely resolved. To date, racemic ibuprofen grown in PEG 300 solvent is the first ever reported. The objective of this study is to compare experimental and predicted morphology of racemic ibuprofen using selected potential functions and charge set in vacuum condition. Racemic ibuprofen crystal morphology was grown in PEG 300 solvent via cooling at ambient temperature and predicted via attachment energy (AE) method using molecular modeling. It was found that the experimental morphology is tabular hexagonal while the predicted one is tabular octagonal. The facets were cleaved and its surface chemistry was explained. The predicted lattice energy with lowest percentage error of 0.02% is dominated by van der Waals force rather than electrostatic force.

• Periodical: Advanced Materials Research (Volume 1113)
• Pages: 504-510
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1113.504
• Online since: July 2015
• Authors: Zulfahmi Lukman, Nornizar Anuar*, Norazah Abdul Rahman
• Keywords: Crystallization, Hydrogen Bond, Lattice Energy, Molecular Modeling, Morphology, Surface Chemistry

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