Synthesis, Biological Evaluation, and Molecular Docking Study of Novel 5‐Substituted 1,2,4‐Oxadiazole‐3‐yl Benzoxazole Derivatives as Potential Antimicrobial Agents

Abstract Discovery of novel antimicrobial drugs is one of the hottest topics in the field of medicinal chemistry. An efficient and catalyst free synthesis of novel fluorinated 5‐substituted 1,2,4‐oxadiazole‐3‐yl benzoxazole derivatives is described. A series of novel compounds have been synthesized and characterized by different spectroscopic techniques such as FTIR, 1 H NMR, 13 C NMR, and LCMS. When tested for antibacterial activity, the synthesized benzoxazole derivatives exhibited outstanding to good activities in comparison to the conventional medications. Moreover, the theoretical forecasts grounded in molecular docking against microbial DNA gyrase may offer a glimpse into the conceivable mode of operation and establish a connection between the detected antimicrobial efficacy and the binding affinity, illuminating particular thermodynamic (bonded and nonbonded) interactions that regulate the activity. The produced compounds also exhibited promising qualities to develop into viable oral medication candidates when their absorption, distribution, metabolism, and excretion were examined. In summary, the research proposes that these novel compounds have emerged as interesting contender for the development of next generation antimicrobial drugs. Our protocol demonstrates broad substrate scope, dramatic decrease of synthesis time, and energy consumption with excellent yields.