Synthesis, bioinformatics and biological evaluation of novel α-aminophosphonates as antibacterial agents: DFT, molecular docking and ADME/T studies

•New α-aminophosphonate derivatives containing sulfamidate as moieties were synthesized.•Antibacterial activity revealed an interesting result towards Gram-positive and Gram-negative strains.•Processing results were obtained after DFT study.•Molecular docking highlights the potential of α-aminophosphonates as inhibitors of YpDHPS. Novel α-aminophosphonates containing 1,2,3-oxathizolidine-2,2-dioxide moiety were described. These molecules were synthesized within two steps starting by the condensation of three compounds (β-amino alcohols, benzaldehyde and triethylphosphite) via Kabachnik-Fields reaction followed by cyclisation with sulfuryl chloride. All products reported in this paper were screened in-vitro for their antibacterial activity. Based on the promising in-vitro antimicrobial results, we investigate the structure-activity relationship study (SAR) based on DFT calculation, and molecular docking (in-silico) and ADMET evaluation to study the potential inhibition of bacterial target protein. The result of these studies revealed that the compounds 3a,b have the potential to become lead molecules in the drug discovery process. [Display omitted]