25 February 2016 Piroxicam derivatives THz classification
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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.
© (2016) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Lukasz A. Sterczewski, Lukasz A. Sterczewski, Michal P. Grzelczak, Michal P. Grzelczak, Kacper Nowak, Kacper Nowak, Bogusław Szlachetko, Bogusław Szlachetko, Stanislawa Plinska, Stanislawa Plinska, Berenika Szczesniak-Siega, Berenika Szczesniak-Siega, Wieslaw Malinka, Wieslaw Malinka, Edward F. Plinski, Edward F. Plinski, } "Piroxicam derivatives THz classification", Proc. SPIE 9747, Terahertz, RF, Millimeter, and Submillimeter-Wave Technology and Applications IX, 97470Z (25 February 2016); doi: 10.1117/12.2224913; https://doi.org/10.1117/12.2224913

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