Antibacterial Property of Schiff-based Piperazine against MRSA: Design, Synthesis, Molecular Docking, and DFT Computational Studies

Abstract

In this investigation, Schiff-based Piperazine was synthesized characterized with different spectral studies. Synthesized compound was subjected to Density functional theory (DFT), Adsorption, Distribution, Metabolism and Excretion (ADME), Blood-Brain Barrier (BBB), and their prediction of activity spectra of computational screening (PASS) for their application in the biological science was predicted, drug-likeness and total surface area was calculated. Membrane disassembly was studied based on the fatty acid profile test, compound exhibit potent in vitro biocidal activity against Methicillin-resistant Staphylococcus aureus (MRSA) at 30±0.45µg/mL. The membrane damage property was validated by SEM analysis; then, the fatty acid profile test addressed membrane disassembly. The synthesized compound shows significant activity in the fatty acid profile test. It confirms involvement in the membrane disassembly of MRSA. Molecular docking approach for the validation for understanding membrane damage and miss loading of FMM. This work suggests that Schiff-based piperazine is a potent antibacterial candidate against MRSA.