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Journal of Chemistry
Volume 2017, Article ID 8124323, 9 pages
Research Article

On the Interactions of Fused Pyrazole Derivative with Selected Amino Acids: DFT Calculations

1Department of Organic Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6 Street, 60-780 Poznań, Poland
2Centre of New Technologies, University of Warsaw, Banacha 2C, 02-097 Warsaw, Poland
3Institute of Bioorganic Chemistry, Polish Academy of Sciences, Z. Noskowskiego Str. 12/14, 61-704 Poznań, Poland

Correspondence should be addressed to Jacek Kujawski; lp.ude.pmu@jukkecaj

Received 21 March 2017; Accepted 18 April 2017; Published 14 May 2017

Academic Editor: James W. Gauld

Copyright © 2017 Kornelia Czaja et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Due to the increasing prevalence of neoplasms, there is a permanent need for new selective cytostatic compounds. Anticancer drugs can act in different ways, affecting protein expression and synthesis, including disruption of signaling pathways within cells. Continuing our previous research aiming at elucidating the mechanism of pyrazole’s anticancer activity, we carried out in silico studies on the interactions of fused pyrazole derivative with alanine, lysine, glutamic acid, and methionine. The objective of the study is to improve our understanding of the possible interactions of pyrazole derivatives with the above-mentioned amino acids. For this purpose, we apply the DFT formalism (optimization using the B3LYP, CAM-B3LYP, PBE0, and M06L functionals) and interaction energy calculations (counterpoise corrected method based on the basis set superposition error, BSSE) together with QTAIM approach and estimation of the 1H NMR chemical shifts of analyzed pyrazole derivative using different basis sets and DFT functionals in CPCM solvation model (and water used as a solvent).