Synthesis, In silico Molecular Docking Studies and antimicrobial evaluation of Some New Anthracene Derivatives Tagged with Arylidene, Pyridine, Oxazole, and Chromene Moieties as Promising Inhibitors of Bacterial DNA gyrase

Abstract

Here, A series of unprecedented derivatives of several heterocyclic compounds, including arylidene, pyridine, oxazole, and chromene, were designed with the anthracene moiety starting from 2-cyano-pyrroloanthracen acetamide (1). The chemical composition of all synthesized compounds was established by spectral analysis FT-IR, 1H-NMR, 13C-NMR, and Mass spectra. Also, the new compounds were docked to the active site of the DNA gyrase B chain enzyme, and the suitable binding interactions were displayed according to their bond lengths and conformational energies. The structure-activity relationship analysis showed that the antimicrobial activity could be modulated by the existence of anthracene moiety, electron-withdrawing groups, and amide linkage. In silico ADMET (absorption, metabolic, distribution, toxicity, and excretion) predictions for the compounds 1-7 were calculated to gain insight into their pharmacokinetics, safety, and drug-likeness profile. The antimicrobial investigations of all synthesized molecules were achieved against Gram-negative (Escherichia coli) and Gram-positive (Bacillus cereus) bacterial strains. Results indicated that the compounds exhibited promising activity against strains. Therefore, the newly hybrid anthracene molecules could serve as promising chemical scaffolds to develop upcoming drug candidates as antimicrobial agents.