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Proceedings Paper

Piroxicam derivatives THz classification
Author(s): Lukasz A. Sterczewski; Michal P. Grzelczak; Kacper Nowak; Bogusław Szlachetko; Stanislawa Plinska; Berenika Szczesniak-Siega; Wieslaw Malinka; Edward F. Plinski
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Paper Abstract

In this paper we report a new approach to linking the terahertz spectral shapes of drug candidates having a similar molecular structure to their chemical and physical parameters. We examined 27 newly-synthesized derivatives of a well-known nonsteroidal anti-inflammatory drug Piroxicam used for treatment of inflammatory arthritis and chemoprevention of colon cancer. The testing was carried out by means of terahertz pulsed spectroscopy (TPS). Using chemometric techniques we evaluated their spectral similarity in the terahertz range and attempted to link the position on the principal component analysis (PCA) score map to the similarity of molecular descriptors. A simplified spectral model preserved 75% and 85.1% of the variance in 2 and 3 dimensions respectively, compared to the input 1137. We have found that in 85% of the investigated samples a similarity of the physical and chemical parameters corresponds to a similarity in the terahertz spectra. The effects of data preprocessing on the generated maps are also discussed. The technique presented can support the choice of the most promising drug candidates for clinical trials in pharmacological research.

Paper Details

Date Published: 25 February 2016
PDF: 12 pages
Proc. SPIE 9747, Terahertz, RF, Millimeter, and Submillimeter-Wave Technology and Applications IX, 97470Z (25 February 2016); doi: 10.1117/12.2224913
Show Author Affiliations
Lukasz A. Sterczewski, Wroclaw Univ. of Technology (Poland)
Michal P. Grzelczak, Wroclaw Univ. of Technology (Poland)
Kacper Nowak, Wroclaw Univ. of Technology (Poland)
Bogusław Szlachetko, Wroclaw Univ. of Technology (Poland)
Stanislawa Plinska, Wroclaw Medical Univ. (Poland)
Berenika Szczesniak-Siega, Wroclaw Medical Univ. (Poland)
Wieslaw Malinka, Wroclaw Medical Univ. (Poland)
Edward F. Plinski, Wroclaw Univ. of Technology (Poland)

Published in SPIE Proceedings Vol. 9747:
Terahertz, RF, Millimeter, and Submillimeter-Wave Technology and Applications IX
Laurence P. Sadwick; Tianxin Yang, Editor(s)

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