Novel Amide Derivatives of Pyrimidinediones: Design, Synthesis, Characterization, Biological Assessment, ADMET and in silico Docking Studies

In an attempt to synthesize new chemical entities with promising biological activity, a set of six novel pyrimidinedione analogues 6(a-f) was prepared. The compound 4 was coupled with different amines by using HBTU as a coupling reagent. The derivatives were characterized by 1HNMR,13CNMR and HRMS. The analogues were evaluated for their antibacterial and antioxidant activity. The DPPH and ABTS methods were used to test the antioxidant activity of the moieties. Among the six pyrimidinedione analogues, 6b, 6d, and 6f exhibited significant antioxidant effects. The paper disc diffusion method was adopted to evaluate the antibacterial activity of the samples. The analogues 6b, 6c and 6e exhibited potency against gram-negative and gram-positive pathogens. Further, to evaluate the binding abilities of the analogues to the protein active sites, molecular docking studies were performed. The results of the docking studies were found to be consistent with the antibacterial potential of the analogues. The efficacy of these analogues provides insight into their use as novel antioxidant and antibacterial agents.