Synthesis of Benzofuran-Based Hybrid Molecules: Molecular Docking and Antibacterial Activity Against Pseudomonas aeruginosa

Abstract

A rapid and efficient protocol for synthesizing two series of benzofuran-based hybrid polyheterocycles is presented: benzofuran-isatin and benzofuran N-acylhydrazones, and evaluation of their antibacterial activity both in vitro and in silico against two strains of Pseudomonas aeruginosa, PAO1 and PA14 were determined. Six of the tested compounds were shown to be active against the hypervirulent strain PA14. Docking studies were conducted using RNA polymerase sigmaS protein for P. aeruginosa PAO1 and PqsE protein for P. aeruginosa PA14 to provide additional insights into these results. A pharmacophore model was computed to suggest potential structural derivatives on the target molecules, offering further insights for future research. Finally, 40 novel compounds, including intermediates, were synthesized in a three-step reaction.