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The reaction of diaza-5H-benzo[a]phenoxazin-5-one and 5H-benzo[a]phenoxazin-5-one with various phenols catalyzed by Pd/t-BuXPhos/K 3 PO 4  system gave previously unknown ether derivatives ( 7a–f  and  8a–f ) in good yields. UV-visible, FTIR, and  1 H NMR data were used to confirm structures of the synthesized compounds. The parent compounds and the derivatives were screened  in-silico  for their drug-likeness and binding affinities to the microbial targets through molecular docking. Molinspiration software and AutoDock were used for the drug-likeness and docking studies, respectively. All the synthesized compounds showed strong drug-likeness. They also showed excellent binding affinities with glucosamine-6-phosphate synthase (2VF5), AmpC beta-lactamase (1KE4), and Lanosterol-14α-demethylase (3JUV), with compound 7e having the highest binding energies −9.5, −9.3, and −9.3 kcal/mol, respectively. These were found to be higher than the binding energies of the standard drugs. The binding energies of ciprofloxacin with 2VF5 and 1KE4 were −7.8 and −7.5 kcal/mol, respectively, while that of ketoconazole with 3JUV was −8.6 kcal/mol. The study showed that the synthesized compounds have multi-target inhibitory effects and can be very useful in multi-drug resistance cases. A 2D quantitative structural activity relationship (QSAR) model against target Glucosamine-6-phosphate synthase (2VF5) was developed using partial least squares regression (PLS) with good internal prediction ( R  2  = 0.7400) and external prediction ( R  2 _ predicted = 0.5475) via Molecular Operating Environment ( 2014 ).

Angular Phenozaxine Ethers as Potent Multi-microbial Targets Inhibitors: Design, Synthesis, and Molecular Docking Studies