Efficient synthesis, crystallography study, antibacterial/antifungal activities, DFT/ADMET studies and molecular docking of novel α-aminophosphonates

An efficient method for the synthesis of a new series α-aminophosphonates has been developed in one-pot Kabachnik-Fields reaction 4-methylaminophenol with various aldehydes and triethylphosphite under microwave irradiation neat conditions using ZnO nanoparticles as reusable heterogeneous catalyst, 82-93% yield at 250 Hz within 2-5 min. A single crystal studied compound 3e was selected X-ray diffraction analysis, it crystallizes monoclinic system P 21/n space group. All compounds were evaluated their antimicrobial against panel Gram-negative pathogenic bacteria such Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Serratia marcescens, Morganella morganii, Pseudomonas aeruginosa Gram-positive :Staphylococcus aureus fungi : Candida albicans, krusei, kefyr, lusitaniae, tropicalis. Further silico target hunting reveals antibacterial activity designed by inhibiting Dihydropteroate synthase all have shown significant drug-like characteristics.