SYNTHESIS, PROPERTIES, ANTIMICROBIAL ACTIVITY AND MOLECULAR DOCKING ON THE ENZYME of THE HYDROLASE OF S. AUREUS OF N-ACYLSUBSTITUTED DERIVATIVES OF 5-BROMO (3,5-DIBROM) ANTHRANILIC ACIDS

The rapid increase in the number of bacterial strains resistant to antibacterial medicines poses a threat to world health, for example, S. aureus staphylococcus produces methicillin-resistant strains. Aim. The aim is the synthesis of eight N-acyl-5-bromo (3,5-dibromo) anthranilic acids, the study of properties, the study of antistaphylococcal activity and research of structure-activity using molecular docking of the enzyme of hydrolase S. aureus. Matherials and Methods. The synthesis was performed, the structure with using of 1H-NMR and IR spectra was proved, the antimicrobial activity against S. aureus was investigated. Calculation of physico-chemical descriptors was performed. Molecular docking by the enzyme of the hydrolase S. aureus was carried out. Results. 8 N-acyl substituted derivatives of 5-bromo (3,5-dibromo) anthranilic acids were synthesized. Antimicrobial activity was studied. A molecular docking with respect to the S. aureus hydrolase enzyme was performed. With the use of regression analysis structure-activity studies were performed, graphic diagrams of the binding energy (Be) dependence from the MIC (S. aureus) and the logarithm 1/MIC (S. aureus) were constructed. Four multiple regression equations based on the MIC (S. aureus) from the Be, log Pcalc, pKacalc and pKвcalc were obtained. Conclusions. The correlation analysis showed a strong correlation between the binding energy (Be) over the S. aureus hydrolase enzyme and the anti-staphylococcal activity. Equation No. 2 with the value of the cross-control coefficient with the exception of one, equal to 0,81 is considered most significant.

anthranilic acid, antimicrobial activity, structure-activity, molecular docking