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Chemometrics applied to the synthesis of pharmaceutical co-crystals using peptides and nutraceuticals as co-formers

Grant number: 13/24941-9
Support type:Scholarships abroad - Research
Effective date (Start): August 01, 2014
Effective date (End): July 31, 2015
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Analytical Chemistry
Principal Investigator:Renato Lajarim Carneiro
Grantee:Renato Lajarim Carneiro
Host: Michael John Zaworotko
Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
Local de pesquisa : University of Limerick (UL), Ireland  


Due to the impact of solid form properties upon bioavailability of drug molecules (APIs), co-crystals another class of crystalline compounds, the Co-crystals, is gaining attention. Co-crystals afford new physicochemical properties to both of the substances which form the co-crystal, what may enable pharmaceutical applications by, for example, increasing the solubility and bioavailability of the API. These multi-component crystals are most typically prepared by mechanochemical methods or by recrystallization from solution. Due to the importance of co-crystals, the objective of this project is the application of chemometric tools for optimization and monitoring of co-crystal synthesis: 1) experimental design in the synthesis of co-crystals in order to minimize cost, waste, and to control the distribution of particle size as function of time; 2) monitoring of the syntheses by in/on/at-line analyses and data evaluation using multivariate exploratory analyses, such as Principal Component Analysis (PCA), in order to evaluate the possibility of applying PAT (Process Analytical Technology) to control synthesis; 3) to develop analytical methods to quantify the yield of co-crystal in the presence of their co-formers using Partial Least Squares (PLS). The following analytical techniques will be used: powder X- ray diffraction (PXRD), Raman spectroscopy, mid and near Infrared (FT-IR and FT-NIR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and particle size analyzers. Hiigh performance liquid chromatography may also be used to evaluate impurities after the synthesis of the co-crystals. Initially, chemometric tools will be employed in the synthesis of citric acid-iso-nicotinamide and resveratrol-caprolactam co-crystals. However, the project will be extended to other APIs and co-formers (e.g. nutraceuticals and peptides) that are being developed in the research group of Professor Michael J. Zaworotko.

Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
FELIPE SOARES, FREDERICO LUIS; ARDILA, JORGE ARMANDO; CARNEIRO, RENATO LAJARIM. Thin-layer chromatography-surface-enhanced Raman spectroscopy and chemometric tools applied to Pilsner beer fingerprint analysis. Journal of Raman Spectroscopy, v. 48, n. 7, p. 943-950, JUL 2017. Web of Science Citations: 4.
DOS SANTOS FARIAS, MARCO ANTONIO; FELIPE SOARES, FREDERICO LUIS; CARNEIRO, RENATO LAJARIM. Crystalline phase transition of ezetimibe in final product, after packing, promoted by the humidity of excipients: Monitoring and quantification by Raman spectroscopy. Journal of Pharmaceutical and Biomedical Analysis, v. 121, p. 209-214, MAR 20 2016. Web of Science Citations: 5.

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