Selenium functionalized Bis–Azo nanodyes as antimicrobial colorants for polyester fabric: experimental and In Silico mechanistic studies

Nanotechnology offers a powerful platform for engineering advanced materials with multifunctionality. This work details the fabrication and characterization of nano-selenium hybrid systems (SeNPs-dye) based on phenazone bis-azo dyes for application in polyester textiles. A series of bis-azo dyes based on phenazone and phloroglucinol scaffolds was synthesized and evaluated for antimicrobial activity and suitability in functional polyester printing. Biological screening showed that only the phenazone derivatives displayed significant activity, whereas the phloroglucinol analogues were essentially inactive. Selenium nanoparticles were therefore selectively integrated with the active phenazone dyes to afford nano-selenium hybrids, from which SeNPs-9d emerged as the lead system. SeNPs-9d exhibited broad-spectrum antibacterial activity against Staphylococcus aureus, Bacillus cereus, Escherichia coli, and Salmonella typhi, together with potent inhibition of α-amylase, α-glucosidase, and lipase. When applied to polyester fabric by screen printing, the SeNP-modified dyes produced level prints with high color strength, stable shade build-up, and excellent fastness to washing, rubbing, perspiration, sublimation, and light while retaining both color and antimicrobial performance after repeated laundering. Computational and ADMET studies supported these findings by indicating favorable binding energetics, electronic reactivity, and acceptable predicted safety for SeNPs-9d. Overall, nano-selenium modified phenazone bis-azo dyes, particularly SeNPs-9d, appear as promising antimicrobial colorants for advanced medical and protective textile applications.