Synthesis, antimicrobial activity and computational studies on (E)-N-(2((4-chlorobenzylidine)amino)ethyl)napthalen-1-amine

Abstract

The novel Schiff bases were synthesized by combining N1-(Napthalen-1-yl)ethane 1,2-diamine with chlorine-substituted benzaldehyde. The compound is designated as (E)-N-(2((4-chlorobenzylidine)amino)ethyl)napthalen-1-amine (4CLB). This structure was verified by experimental techniques including infrared, NMR, fluorescence, UV, and theoretical methods. Using the B3LYP functional the titled compound computational study was executed. The results for infrared and NMR analysis of the molecule exhibited a significant degree of agreement in both observed and simulated. The reactivity characteristics of 4CLB were computed. The microbiological efficacy of the compound was assessed against multiple Gram-positive bacteria S. aureus, S pneumonia, and Bacillus subtilis. The compound was tested against the following Gram-negative bacteria: Klebsiella pneumonia, E coli, and Proteus vulgaris. The compound Schiff base exhibits the most effective antibacterial activity against all microbes. The 4CLB compound quantum calculations have a strong correlation with antibacterial activity. The compound has non-covalent Hydrogens, these Hydrogens are bonded with the corresponding proteins. It is checked by molecular docking in the Auto Dock software.