Synthesis, bioactivities, DFT and in-silico appraisal of azo clubbed benzothiazole derivatives

Abstract

Six new azo clubbed benzothiazole dyes were synthesized by diazotization reaction. These six novel compounds were characterized using 1H NMR, FTIR, UV–Visible, fluorescence spectroscopy, LC-MS, and elemental analysis. The in-vitro antimicrobial screening studies were performed using popular REMA assay method on “gram-positive” (“Staphylococcus aureus”) and “gram-negative” (“Escherichia coli”) strains. DNA cleavage study was also carried out to check nuclease activity. The “HOMO-LUMO” theoretical calculations were correlated with current in-vitro antibacterial results. In -silico studies were performed using Molecular Docking, Molecular dynamics, Prime MMGBSA, admetSAR, and QikProp ADMET method.