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Open AccessArticle

Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System

Department of Pharmacognosy, Faculty of Pharmacy, Poznań University of Medical Sciences, Święcickiego 4, 60-781 Poznań, Poland
Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599, USA
Department of Pharmaceutical Sciences, Federal University of Paraíba, Joao Pessoa 58059, PB, Brazil
Authors to whom correspondence should be addressed.
Biomolecules 2020, 10(6), 913;
Received: 5 May 2020 / Revised: 13 June 2020 / Accepted: 14 June 2020 / Published: 16 June 2020
The poor aqueous solubility of active pharmaceutical ingredients (APIs) places a limit on their therapeutic potential. Cyclodextrins (CDs) have been shown to improve the solubility of APIs, but the magnitude of the improvement depends on the structure of both the CDs and APIs. We have developed quantitative structure–property relationship (QSPR) models that predict the stability of the complexes formed by a popular poorly soluble antibiotic, cefuroxime axetil (CA) and different CDs. We applied this model to five CA–CD systems not included in the modeling set. Two out of three systems predicted to have poor stability and poor CA solubility, and both CA–CD systems predicted to have high stability and high CA solubility were confirmed experimentally. One of the CDs that significantly improved CA solubility, methyl-βCD, is described here for the first time, and we propose this CD as a novel promising excipient. Computational approaches and models developed and validated in this study could help accelerate the development of multifunctional CDs-based formulations. View Full-Text
Keywords: quantitative structure-property relationship; cyclodextrins; cefuroxime axetil quantitative structure-property relationship; cyclodextrins; cefuroxime axetil
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MDPI and ACS Style

Mizera, M.; Muratov, E.N.; Alves, V.M.; Tropsha, A.; Cielecka-Piontek, J. Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System. Biomolecules 2020, 10, 913.

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