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Meso-tetra-4-actophenyl-porphyrin (TAcPPH2) was synthesised by reacting 4-acetyl-benzaldehyde with pyrrole in proprionic acid, and used as ligand for the synthesis of palladium (II) complex (PdTAcPP). The structure of the ligand and the complex was characterized by NMR and electronic spectroscopy. The antioxidant activity and the binding parameters of both the ligand and its complex with superoxide anion radical were measured using cyclic voltammetry based assay. The assays were based on the measurement of the anodic peak current density of electrochemically generated by reduction of molecular oxygen in DMF. The complex PdTAcPP shows highest antioxidant activity (0.73 ± 0.01 mg/mL) which is four times higher than that of standard antioxidant α-tocopherol (3.04 ± 0.03 mg/mL). Binding parameters like binding constants, ratio of binding constants and binding free energies were also measured. The value of the binding free energy ranging from -7.89 KJ.mol-1 for TAcPPH2 to -17.59 KJ.mol-1 for PdTAcPP suggests an electrostatic interaction of with TAcPPH2 and PdTAcPP which has been found to be the dominant interaction mode. The kinetics of the interaction reaction of the ligand and complex was quantitated having second-order rate constant values equal to 0.2 and 1.3 M-1 s-1 respectively.
In the present study, the interaction of the protein structure of Escherichia coli DNA Gyrase-A (EcGyr-A) extracted from protein data bank (PDB Code: 1AB4) with ligands Nferrocenylmethyl-2-nitroaniline (2FMNA), N-ferrocenylmethyl-3-nitroaniline (3FMNA) and Nferrocenylmethyl-4-nitroaniline (4FMNA) were investigated by performing docking studies using the Molegro Virtual Docker (MVD) software. The results obtained showed that the best poses which is derived from MolDock score for Escherichia coli DNA Gyrase-A were respectively equal to -92.0111, -96.0866 and -95.6808 with reranking score equal to -40.9575, -73.4476 and -73.6423. Calculations revealed that 3FMNA react strongly with EcGyr-A followed by 4-FMNA and 2-FMNA.
The binding free energy of 9 N-(ferrocenylmethyl)adenine (FMA) with double-stranded deoxyribonucleic acid (DNA) was measured in solution using cyclic voltammetry and electronic spectroscopy (UV-Vis) techniques under similar conditions. The obtained results were confirmed by computational molecular docking. The docking studies yield good approximation with experimental data and showed that the ligand FMA is placed in the minor groove of DNA.
Cyclic voltammetry (CV) assays were performed to measure superoxide anion radical (O2-) scavenging activities of six novel N-ferrocenylmethyl-N-(nitrophenyl)-acetamides and N-ferrocenylmethyl-N-(cyanophenyl)acetamides (FMA1-FMA6), followed by molecular docking simulations and in silico toxicity prediction. The obtained values of IC50 from CV assays indicated that all studied compounds showed promising scavenging activity against O.2- radicals, with the compounds FMA1, FMA3, and FMA4 possessing the most significant potency. A molecular docking study revealed that all compounds interact with amino acid residues of glutathione reductase via hydrogen bonding and hydrophobic interactions. The compound FMA4 was the most inactive compound against the glutathione reductase enzyme having the highest inhibitory concentration of 2.61 µM and the lowest docking score of -31.85 kJ/mol. Toxicity studies demonstrated that among six studied compounds, FMA4, FMA5, and FMA6 are predicted to be nontoxic.
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