Synthèse de nouveaux complexes dérivés de l’acide déhydroacétique, calcul théorique, Docking moléculaire et prédiction in silico du potentiel d'inhibition du SARS-CoV-2

Abstract

In this work transition metal complexes Cu(II) and Ni(II) tridentates Schiff bases have been synthesized. These compounds have been characterized by different spectral methods such as IR, UV-Vis SM and electrochemistry. The results indicated that the bases of Schiff behaved as a tridentates NOO chelator that coordinates with metallic ions by nitrogen and oxygen. The trapping capacity of the DPPH radical shows that all compounds have inhibitory power compared to the standard. The evaluation of the antibacterial activity of the complexes was carried out by the technique of diffusion on disk vis-à-vis various strains of bacteria (Gram positive and Gram negative). Optimized geometry, Mulliken charge, Molecular Electrostatic Potential (MEP) maps and Molecular Boundary Orbitals (FMO) were calculated using the Density Functional Theory (DFT) with the B3LYP/LanL2DZ. Molecular docking studies were conducted at the active site of Mpro corona virus in order to anticipate possible reaction patterns. The results obtained are encouraging and show that these molecules can be used globally.