Synthesis, molecular docking Studies, and evaluation of antibacterial and antioxidant activities of pyrazoline derivatives

Abstract

In present study, two pyrazoline derivatives were synthesized and characterized. The synthesized pyrazoline derivatives 6 and 9 were screened for their antibacterial activity against two Gram-negative bacteria (E. coli and P. aeruginosa) and two Gram-positive bacteria (S. aureus and S. pyogenes). Both derivatives displayed good activity against tested bacterial strains. Pyrazoline derivative 6 and 9 showed good activities against S. aureus with mean inhibition zones of 17.05 ± 0.03 and 18.2 ± 0.02 mm at 200 µg/mL respectively. Pyrazoline derivative 9 also revealed good activity against E. coli and S. pyogenes with mean inhibition of 19.5 ± 0.02 and 15.2 ± 0.04 mm at 200 and 100 µg/mL. Pyrazoline derivative 6 showed promising activity against P. aeruginosa with a mean inhibition of 17.7 ± 0.04 mm at 200 µg/mL concentration. Antioxidant activities of these derivatives were evaluated using DPPH radical assay. Here, derivatives 9 showed the strongest activity value of 90.1 at 200 µg/mL. Molecular docking study of the synthesized derivatives was conducted to evaluate their binding pattern with human myeloperoxidase and S. aureus gyrase. The in-silico interaction results aligned with the in vitro analysis of the synthesized compounds and demonstrated well against S. aureus gyrase (PDB ID 2XCT). Synthesized compounds 6 with −10.1 kcal/mol and 9 with −10.2 kcal/mol exhibited good binding scores. Whereas the binding scores against human myeloperoxidase (PDB ID 1DNU) displayed well for both compounds.