Adsorption of toremifene on carboxylic acid functionalized N/B-doped coronene: DFT, AIM, solvation, docking and MD analyses

Abstract

The adsorption of toremifene (TOR) on coronene (GG) and carboxylic acid-functionalized coronene (COOHGG) and doped with boron/nitrogen (BBGG/NNGG) has been researched using DFT and TD-DFT simulations. The chemical properties, AIM, and SERS were all considered when conducting this investigation. Intermolecular interactions emphasizing on reactive zones result from graphene acting as an electron acceptor and nucleophilic part of TOR acting as an electron-donor. All of the TOR-complexes had negative Gibbs free energy changes due to TOR adsorption. Enthalpy modifications also differ greatly across the doped complexes (-26.39 to −86.97 kJ/mol lin air and −65.39 to −86.97 kJ/mol in water) and GG complex (-2.55 kJ/mol in air and −40.58 kJ/mol in water). Our results show that the TOR with BBGG doped complex, with a binding energy of −55.73 kJ/mol in air, while in water adsorption with NNGG gives −90.92 kJ/mol, are the most stable complexes among the various systems under study. The GG complex has the lowest energy, followed by other doped complexes. After adsorption multiple modes of TOR have higher Raman intensities, and this is because of an amplification process brought on by the SERS effect. The presence of substituted COOHGG, BBGG and NNGG cages has a higher tendency to interact with the drug molecule than GG. From MD simulations, TOR had van der Waals energy of −147.293+/–22.370 kJ/mol, an electrostatic energy of −53.749 +/–33.825 kJ/mol, polar solvation energy of 112.531+/−30.651 kJ/mol, and a binding energy of −70.130+/–23.290 kJ/mol.