Comprehensive investigation on synthesis, computational, antioxidant, antimicrobial, and bio-imaging studies of salicylaldehyde-based Schiff bases

Abstract

The escalating resistance to antimicrobial drugs has become a significant public health concern, presenting significant challenges to the treatment and control of bacterial infections, thereby calling for the development of novel antimicrobial agents. Previous studies have reported diverse biological applications of Schiff bases, including antimicrobial, antiviral, and antimalarial. In that regard, we synthesized a series of salicylaldehyde-based Schiff base derivatives and analyzed their chemical structures using IR spectroscopy, ¹H NMR, ¹³C NMR, mass spectrometry, and elemental analysis. The synthesized compounds were evaluated for their antimicrobial and antioxidant activities. Further, computational molecular docking was used to assess the drug-likeness properties of seventeen newly synthesized Schiff bases. These compounds were tested against two bacterial protein targets, namely PDB ID: 3UDI and 4CJN. Additionally, molecular dynamics simulations of over 100 ns were performed to monitor the complex's behavior and assess its stability over time. The outcomes revealed that the simulated complex remained stable throughout the simulation period. Moreover, the compounds CF5 and CF15 were then employed for bio-imaging studies using nematodes as a model organism.