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Biological Evaluation and Molecular Docking Studies of Dimethylpyridine Derivatives

Department of Chemistry of Drugs, Faculty of Pharmacy, Wroclaw Medical University, Borowska 211, 50-556 Wroclaw, Poland
Department of Basic Medical Science, Wrocław Medical University Borowska 211, 50-556 Wrocław, Poland
Department of Medicine, Institute for Medical Research, University of Cambridge, Cambridge Biomedical Campus, Addenbrooke’s Hospital, Hills Rd, Cambridge CB2 0SP, UK
Author to whom correspondence should be addressed.
Molecules 2019, 24(6), 1093;
Received: 11 February 2019 / Revised: 16 March 2019 / Accepted: 18 March 2019 / Published: 20 March 2019
(This article belongs to the Section Medicinal Chemistry)
PDF [1237 KB, uploaded 20 March 2019]


Cyclooxygenase inhibitors as anti-inflammatory agents can be used in chemoprevention. Many in vitro and in vivo studies on human and animal models have explained the mechanisms of the chemopreventive effect of COX inhibitors such as: induction of apoptosis, inhibition of neoplasia, angiogenesis suppression, induction of cell cycle inhibition and inhibition of the expression of peroxisome proliferator-activated receptors. Here, biological evaluation of twelve different Schiff base derivatives of N-(2-hydrazine-2-oxoethyl)-4,6-dimethyl-2-sulfanylpyridine- 3-carboxamide are presented. Their in vitro anti-COX-1/COX-2, antioxidant and anticancer activities were studied. The molecular docking study was performed in order to understand the binding interaction of compounds in the active site of cyclooxygenases. Compounds PS18 and PS33 showed a significant inhibitory activity on COX-1 at lower concentrations compared to meloxicam and piroxicam. The IC50 of COX-1 of these compounds was 57.3 µM for PS18 and 51.8 µM for PS33. Out of the tested compounds, the highest therapeutic index was demonstrated by PS18, PS19, PS33, PS40 and PS41. Lower molar concentrations of these compounds inhibit the growth of cancer cells while not inhibiting the healthy cells. Compounds PS18, PS19 and PS33 simultaneously demonstrated a statistically-significant inhibition of COX-1 or COX-2. This opens up the possibility of applying these compounds in the chemoprevention of cancer. View Full-Text
Keywords: dimethylpyridine; anti-COX; molecular docking dimethylpyridine; anti-COX; molecular docking

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Świątek, P.; Gębczak, K.; Gębarowski, T.; Urniaz, R. Biological Evaluation and Molecular Docking Studies of Dimethylpyridine Derivatives. Molecules 2019, 24, 1093.

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