Synthesis of Antibacterial Disulfide Derivatives and its Computational Molecular Docking Against Penicillin Binding Protein

The present studies were designed to synthesize the three disulfide derivatives bearing S-S bond formation, their characterization and explore antibacterial activity using in silico analysis. They synthesized by condensation reaction of 2-(2-(2-aminophenyl) disulfanyl) benzeneamine with 3-bromo-2-hydroxy-5-nitrobenzaldehyde; 5-bromo-2-hydroxybenzaldehyde 3, 5-dichloro-2-hydroxy-benzaldehyde, respectively. crystal structure compound has been crystallized Orthorhombic system space group Pbca eight molecules unit cell. compounds elucidated various spectroscopic methods. molecular docking study was also performed against penicillin binding protein 4 (PBP4) active site pocket E. coli DNA Gyrase B ATPase domain evaluate possible mechanism property derivatives. Results revealed that these possess higher affinity for PBP4 domain. demonstrated indigenously have potential inhibit can be developed as lead compounds. Furthermore, LC-BLYP provided optimized geometry, vibrational frequency analysis HOMO-LUMO gap while TD-LCBLYP calculations gave simulated UV-Visible spectra