Claudiu N. Lungu*, Bogdan Ionel Bratanovici , Maria Mirabela Grigore, Vasilichia Antoci and Ionel I. Mangalagiu* Pages 154 - 169 ( 16 )
Lack of specificity and subsequent therapeutic effectiveness of antimicrobial and antitumoral drugs is a common difficulty in therapy. The aim of this study is to investigate, both by experimental and computational methods, the antitumoral and antimicrobial properties of a series of synthesized imidazole-pyridine derivatives. Interaction with three targets was discussed: Dickerson-Drew dodecamer (PDB id 2ADU), G-quadruplex DNA string (PDB id 2F8U) and DNA strain in complex with dioxygenase (PDB id 3S5A). Docking energies were computed and represented graphically. On them, a QSAR model was developed in order to further investigate the structure-activity relationship. Results showed that synthesized compounds have antitumoral and antimicrobial properties. Computational results agreed with the experimental data.
Anticancer drugs, DNA intercalators, docking, binding site, hybrid imidazole-pyridine derivatives, QSAR model.
Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Alexandru Ioan Cuza, Faculty of Chemistry, University of Iasi, 11 Carol I, Iasi 700506, Alexandru Ioan Cuza, Faculty of Chemistry, University of Iasi, 11 Carol I, Iasi 700506, Alexandru Ioan Cuza, Faculty of Chemistry, University of Iasi, 11 Carol I, Iasi 700506, Alexandru Ioan Cuza, Faculty of Chemistry, University of Iasi, 11 Carol I, Iasi 700506