The integration of functional textiles production approach, correlated with organic synthesis and computational elaboration of synthesized anthraquinone-based pyrimidine dyes, makes a significant contribution in multidisciplinary research. The central focus of this project is the production of multipurpose chemical moieties, addressing the current imperative to reduce the human consumption and mitigate the depletion of natural resources by employing cost-effective methods. The present study is focused to synthesize some new molecules as dyes having antibacterial and UV-protection ability. These synthesized dyes were characterized by UV, FT-IR, 1H NMR, 13C NMR spectroscopic analysis that confirmed the structures of targeted molecules. These targeted dyes were applied to fabric and their colorfastness properties were checked according to ISO recommended procedures. The fastness results supported efficient fixation and fading resistance. The Ultraviolet Protection Factor (UPF) studies were conducted to measure the UV-protection ability of the dyed fabric. Furthermore, antibacterial ability of dyes was also checked, and experimental results were compared through molecular docking study. Dyes were screened for their absorbance under solvents of different polarity, and these were further analyzed by TD-DFT and DFT analysis.