Abstract:
The search for compounds of therapeutic interest more and more effective with the minimum of possible adverse effects remains a challenge for scientists and pharmaceutical players. In this thesis, we first synthesized a series of nitrogenous organic compounds classified into four families which are oximes, azomethines, phenylhydrazones and semicarbazones. We subjected them to antioxidant activity tests (DPPH, CUPRAC and iron reducing power). Moreover, molecular modeling calculations with density functional theory (DFT) have been carried out on our molecules in order to determine certain molecular descriptors (BDE, IP, PDE, PA and ETE) which allow us to analyze and to explain the experimental results. All calculations were performed using the Gaussian 09 software. Finally, we tested their anti-enzymatic activity and performed in parallel, it’s in silico simulation through a molecular docking calculation. The antioxidant activity tests were very satisfactory and showed a well-established antioxidant power for the tested compounds, especially for the DPPH scavenging test and the CUPRAC test. Indeed, for these two tests some molecules had a much better activity than the standard antioxidants used: butylated hydroxyanisole (BHA) and butylated hydroxytoluene (BHT). On the other hand, the values of the molecular descriptors obtained are in good agreement with the experimental results. The analysis of these descriptors allowed us to propose mechanisms for the radical activity of our molecules. On the other hand, the tests of the anti-enzymatic activity revealed a moderate activity for the tested compounds and the enzyme-ligand interactions thus engaged, are listed after the analysis of the results of the molecular docking carried out. The results obtained showed a good correlation between the theoretical and experimental studies, confirming the antioxidant power of our compounds, which could allow them to be used in the pharmaceutical and food industries, while noting their obedience to Lipinski's rules. Finally, further tests are recommended to ratify these results.
