Synthesis and Structural Analysis of an Imine Ligand for Zn(II) Detection: In Vitro and In Silico Investigation of Antibacterial and Anticancer Potential

ABSTRACT In this work, a set of Pyridine Infused Schiff bases 3(a‐b) has been synthesised and characterised using mass spectrometry, 13 C NMR and 1 H NMR spectroscopy. Exploiting the X‐ray crystallography, synthesised molecules 3a and 3b have been investigated. Compound 3a demonstrated remarkable sensitivity and selectivity towards Zn 2+ ions, with minimal interference from other metals ions, as validated by UV–Vis and fluorescence spectroscopy. According to the job's plot, compound 3a links to Zn 2+ in a 1:1 ratio. Through the analysis of Stern–Volmer plot and B‐H plot, the binding constants were determined to be 8.17 × 10 8 M −1 and 5.70 × 10 4 M −1 , and the Limit of detection (LOD) values were 0.035 nm and 5.912 μM, correspondingly. The synthesised compounds 3(a‐b) were subjected to in vitro testing to assess their antibacterial activity against bacteria such as B. subtilis , S. aureus and Pseudomonas yielding positive findings. Additionally, the in vitro anticancer investigation was carried out, and impact of 3a was examined. Furthermore, compound 3a was docked to the cervical cancer protein, B. subtilis , S. aureus , and Pseudomonas, exhibiting encouraging binding energies of −8.33, −8.56, −9.82, and −8.65 Kcal/mol, respectively. The insights from both docking assessments as well as in vitro evaluations propose that compound 3a holds a great deal of promise as an antibacterial and anticancer drug. Additionally, 3a was effective in detecting Zn 2+ ions in both real‐world and pharmaceutical samples.