Exploring the anticancer and antibacterial potential of naphthoquinone derivatives: a comprehensive computational investigation.

This study investigates the potential of 2-(4-butylbenzyl)-3-hydroxynaphthalene-1,4-dione () and its 12 derivatives as anticancer and biofilm formation inhibitors for methicillin-resistant using methods. The study employed various computational methods, including molecular dynamics simulation molecular docking, density functional theory, and global chemical descriptors, to evaluate the interactions between the compounds and the target proteins. The docking results revealed that compounds , , , and ofloxacin exhibited binding affinities of -7.