Biological Activities and Docking Simulation of Newer Dipodal Benzopyrazines based Azine Scaffold

In this study, novel benzopyrazine-based motif 2-((2,3-bis(4-bromophenyl)quinoxalin-6-yl)(phenyl)-methylene)-1-((2,3-bis(4-bromophenyl)-quinoxalin-7-yl)(phenyl)methylene)hydrazine (compound 2) was synthesized and characterized. Among the tested microbes, compound 2 has demonstrated potent activity against the bacterial strains B. subtilis and B. megaterium (with MICs of 31.25 and 15.62, respectively), as well as the fungal strains R. oryzae, P. chrysogenum and A. niger (with MICs of 31.25, 62.5 and 62.5, respectively). Compound 2 (1 mg/mL) was also found to be a potent DPPH-reducing agent as compared to ascorbic acid. In vitro hemolytic assay revealed negligible activity (within 5% permissible limit) as compared to positive control Triton-X 100. Molecular docking studies indicated that compound 2 binds to the GyrB ATP-binding site through hydrogen bonds, hydrophobic interactions, and π-cation interactions, demonstrating favourable in silico interaction energy scores. Exploration of DFT shows that HOMO & LUMO are mainly located around the benzene rings and nitrogen atoms rather than bromine.