Exploring the interaction of 4-chlorophenyl adamantan-1-yl-carbamate with silver colloid nanoparticles: SERS, DFT, and MD simulations

This study investigates the adsorption properties of the antibacterial molecule 4-chlorophenyl adamantan-1-ylcarbamate (CPAC) on silver colloid using Surface-Enhanced Raman Spectroscopy (SERS), Density Functional Theory (DFT), molecular docking, and Molecular Dynamics (MD) simulations. The adsorption of CPAC on silver colloids was analyzed at various concentrations, revealing significant structural changes indicative of interaction with silver. DFT calculations showed a decrease in the band gap of CPAC upon adsorption, suggesting enhanced bioactivity. SERS spectra indicated that CPAC adsorbs in an inclined orientation on silver, with adsorption characteristics varying with concentration. MD simulations confirmed the stability and convergence of CPAC with acetyl- and butyrylcholinesterase inhibitors, and the properties of CPAC in solvents (water and DMSO) were also examined. The docking studies demonstrated strong binding affinities of CPAC and its silver complex with the target protein, supported by MD simulations showing stable protein-ligand interactions. The study provides comprehensive insights into the interaction mechanisms of CPAC with silver colloid, highlighting its potential as an innovative antibacterial agent.