Abstract
This work aimed to synthesize a safe antimicrobial agent based on dihydroquinoxalinedione derivatives. The structure of the synthesized compounds was established based on different spectral data. The antimicrobial activity for the tested compounds was evaluated against eight pathogens. Also, the ADMET was measured to identify toxicity prediction, lipophilicity, bioactivity, and pharmacophores for antimicrobial activities for these compounds. The presence of the tautomerism process is the chief factor that governs the direction of antimicrobial activity. Thus, the DFT has been performed for the identification of physicochemical parameters at B3LYP/6-311G* level to gain a clear view of global and local molecular reactivity. Besides, the molecular features for the synthesized compounds were identified through, HOMO, LUMO and MEP (Molecular electrostatic potential) were plotted to determine the charge transfer within the molecules. Also, DFT calculations have been used to gain a clear view of global and local molecular reactivity. NLO property was discussed for synthesized compounds, which showed a higher character than reference metrical. The molecular docking via DHPS was performed to rationalize the observed antimicrobial activity. The compounds 2 and 5 represented a significant interaction score. The stability of docked ligands was examined through molecular dynamic simulation, which showed high stability for tested compounds into the active site. The theoretical and experimental investigations suggested that these compounds have promising antimicrobial activity with good oral bioavailability without any observed carcinogenesis effect. (C) 2021 Elsevier B.V. All rights reserved.