A theoretical study of methylation and CH/π interactions in DNA intercalation: methylated 1,10-phenanthroline in adenine–thymine base pairs

Abstract

This work shows that quality is better that quantity to estabilize the intercalation of methylated phen.

Elucidating the intercalation of methylated 1,10-phenanthroline with DNA: the important weight of the CH/H interactions and the selectivity of CH/π and CH/n interactions

“…1,3,4 Some theoretical studies have been carried out considering at ligands like 1,10-phenanthroline (phen) derivatives, 2,2 0 -bipyridine (bipy) and dipyridophenazine (dppz) by several authors [5][6][7][8][9] and also in our group. [10][11][12][13][14] On the other hand, the cytotoxic activity of metal complexes containing phen has been also proven experimentally by our collaborators. 15 In addition, the interest of phen derivatives for medical applications has been increased with its potential applications as alternative treatments against antibiotic resistant bacteria.…”

“…[42][43][44][45] The solvent effects have been included with the COSMO solvent approach 46 because the relevance of solvation in these biological systems has been reported previously. 12 The Basis Set Superposition Error (BSSE) was not considered due to the fact that in previous works, 10,11 where the intercalation of phen derivatives between DNA bps was already studied, the error was only 8-12%.…”

Theoretical investigations on the phase transition of pure and Li-doped AlH3

“…Density functional theory (DFT) methods have been efficiently used for the periodic atomic/molecular/crystalline systems. [15][16][17][18][19] Many functionals, including Perdew-Burke-Ernzerhof (PBE), Perdew-Wang (PW91), revised PBE (RPBE), PBE for solids (PBESOL) and PBE with Wu-Cohen exchange (WC) functionals [20][21][22][23][24] were developed for improving the accuracy of GGA simulations of different elements and systems. In order to select the most suitable method and functional for AlH 3 systems, local density approximation (LDA) and generalized gradient approximation (GGA) calculations with the above functionals were performed for aand g-AlH 3 crystals, while the optimized lattice parameters were compared with the experiments.…”

New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes

“…Refs. [ 36 , 37 , 38 , 39 , 40 , 41 , 42 , 46 , 47 , 101 , 102 , 103 , 104 , 105 , 106 , 107 , 108 , 109 , 110 ] Thus, our main goal has been to understand, at a fundamental level, the interaction of phen derivatives with dDNA and how the substitution by means of different functional groups can modulate their interaction, efficiency as intercalators, and their cytotoxicity. Small molecules, including phen derivatives and dDNA, can interact in different modes [ 15 ] (see Figure 1 ): Cross-link interactions occur when the molecule reacts with DNA by forming covalent bonds between two nucleotides [ 111 , 112 ] and the small molecule is placed mainly in the major groove.…”