Adsorption behavior of monacolin K onto B12N12 and B12P12 fullerenes as Cardioprotective agent: Spectroscopic and DFT study

Abstract

This study identified the adsorption behavior of monacolin K (MK) onto B12N12 and B12P12 fullerenes in both vacuum and water environments and determines the structural and electronic properties via the density functional theory (DFT) method. The adsorption energy of MK onto B12N12 and B12P12 fullerenes are calculated to be −0.92(A), −1.01 (B), −0.73 (C), −0.68 eV (D), and −0.89 eV (E). Complex B in comparison with other complexes has a strong hybridization between the drug (through the oxygen head of the lactone ring) and the B12N12 surface (boron atom) because of the formation of a polar covalent bond. Changes in the dipole moment of the studied structures demonstrate enhanced solubility. According to the thermodynamic parameters, the Gibbs free energy (ΔGads) values for complexes A, B, and C are found to be −0.21, −0.30, and −0.08 eV, whereas the enthalpy (ΔHads) values for these complexes are found to be −0.86, −0.96, and −0.74 eV, respectively. After MK adsorption onto the B12N12 and B12P12 fullerenes, the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are remarkably shifted, leading to a reduction in the energy gap (Eg) values and improved their electrical conductivity. Therefore, it is predicted that MK drug onto the B12N12 fullerene might be a good delivery carrier that will be an excellent vehicle to help save people.