Abstract:
Our envisaged purpose in this thesis is to understand the role and the behavior of halogens and methyls in the study of N - ((4-Chlorophenyl) (2-Hydroxynaphtalen-1-YL) Methyl) Acetamide and (Z) -4 - (4-Hydroxybenzylidene) -3-Methylisoxazol-5 (4h) -One. The X-ray diffraction characterization at asbestos temperature has proved that this two composed this thesis is to understand the role and the behavior of halogens and methyls in the study of N - ((4-Chlorophenyl) (2-Hydroxynaphtalen-1-YL) Methyl) Acetamide and (Z) -4 - (4-Hydroxybenzylidene) -3-Methylisoxazol-5 (4h) -One crestalise respectively in the
monoclinic system with space groups P21/n and C2/c . The Hirshfeld surface Analysis has provided information on the interactions existing in the structure of the two products, and helps to visualize and understand its crystalline
stacking. It is generated by the Crystal Explorer 3.1 program. In parallel with the experimental study, we started theoretical calculations of the molecular conformation and the frequencies, of the two crystals, based on the density
functional theory (DFT) method using the Gaussian and the VASP theoretical codes. The bond and angle chords R2 provided by the VASP code are closer to the experience. Theoretical calculations of Raman and Infrared spectroscopy allowed the identification of the different vibration modes of the studied molecules.
The investigations carried out on the therapeutic capacities of our crystals has been established by in-vitro experiments, and the calculation of the molecular dynamics that it is about the molecular docking. The values of IC50 and Ki show that N - ((4-Chlorophenyl) (2- Hydroxynaphtalen-1-YL) Methyl) Acetamide and (Z) -4- (4-Hydroxybenzylidene) -3- Methylisoxazol-5 (4h) -One have a biological antioxidant capacity.
