<i>In-silico</i> assay of a dosing vehicle based on chitosan-TiO₂ and modified benzofuran-isatin molecules against <i>Pseudomonas aeruginosa</i>

A high priority of the World Health Organization (WHO) is study drugs against Pseudomonas aeruginosa , which has developed antibiotic resistance. In this order, recent research analyzing biomaterials and metal oxide nanoparticles, such as chitosan (QT) TiO 2 (NT), can transport molecules with biological activity bacteria, to propose them drug carrier candidates. present work, 10 modified benzofuran-isatin were studied through computational simulation using density functional theory (DFT) molecular docking assays Hfq LpxC (proteins P. ). The results show that ligand efficiency commercial C-CP C-AZI low compared best-designed molecule MOL-A. However, we highlight influence NT promotes a better interaction some molecules, where MOL-E generates by 0.219 kcal/mol when introduced in Hfq, forming system Hfq-NT (Target-NT). Similar behavior observed target, MOL-J at 0.072 kcal/mol. Finally, two pharmacophoric models for implicate hydrophobic aromatic-hydrophobic fragments.