Eco-friendly synthesis, characterization, in-silico ADMET and molecular docking analysis of novel carbazole derivatives as antibacterial and antifungal agents

Abstract

In search of novel biologically potent compounds, three novel organic molecules have been synthesized. The structures of the prepared compounds have been characterized by elemental analysis and 1H/13C NMR. The antimicrobial activity of this novel series of molecules was carried out against four bacterial and four fungal strains using the well diffusion method. The obtained results exhibited a high antibacterial and antifungal activity compared to that of streptomycin and Fluconazole (standard antibiotics). The presence of triazole in the DC3 compound increases the antibacterial activity against the selected strains compared to DC1 (dimethyl pyrazole) and DC2 (pyrazole). In silico ADME prediction shows that DC3 has a slightly better pharmacokinetic and druglikiness profile than DC1 and DC2. Otherwise, they might still be considered good drug candidates. Molecular docking investigations were also completed to explore the binding affinities and also the interactions of the examined molecules with the target proteins.