An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine: In vitro and in silico investigations on molecular docking, dynamics simulation, BSA/DNA binding and toxicity studies

•Analysed electronic structure properties in detail.•Tested Schiff base's antibacterial effectiveness against several pathogens.•Provided crucial insights about compound stability and flexibility over time.•Examined Schiff base-DNA/BSA binding affinity and mechanism.•Used in silico technologies to evaluate synthesized Schiff base toxicity. The synthesis, electrical structure, and biological characteristics of Schiff bases produced from nitro aniline and 9-anthraldehyde have been thoroughly investigated in this work. Advanced spectroscopic methods, such as FT-IR, NMR, and UV–VIS spectroscopies, were used to carefully characterise the compounds. The synthesis of Schiff bases was conclusively verified by the FT-IR spectrum analysis, as shown by distinctive absorption bands that matched the imine group's stretching vibrations. The compounds' significant bathochromic shift, which is suggestive of their electronic transitions, was discovered by UV–VIS analysis. The reduced band gap that has been observed highlights the molecules' reactivity. Through a variety of wave function studies, the distribution of electronic charge was further clarified, offering insights into the behaviour of the molecules. Through the use of insilico toxicity studies, molecular docking, molecular dynamics simulations, BSA and DNA binding assays, and antimicrobial assays, the biological potential of the synthesised compounds was thoroughly evaluated. This study is unique since it is the first in-depth report on the thorough biological and theoretical analysis of these chemicals. [Display omitted]