Unlocking the potential of ovalene: A dual-purpose sensor and drug enhancer

Abstract

Utilizing the Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT) with B3LYP-D3 and cam-B3LYP-D3 and 6-311G++ (d, p) basis set, we have investigated the adsorption and non-covalent interactions (NCI) of 5-hydroxymethylfurfural (HMF) on the surface of Ovalene. Gibbs free energy of restricting atoms, their 4-energy sub-atomic orbitals examination for the electron/charge dispersion, impact of charge move, non-direct optical properties (NLO), QTAIM, dipole second, RDG-isosurfaces, hardness, synthetic potential, electrophilicity list, SERS, and UV-Apparent spectra investigation have been sightseen through achievement the DFT recreations. In the gas phase, the HMF–Ovalene complex was simulated to have a free energy of −5.55 kcal/mol, while in the solvent phase; it was simulated to have a free energy of around −19.80 kcal/mol. The binding complex geometry is greatly influenced by the solvent, which also increases its stability. In addition, the formation of various bond critical points (BCPs) and ring critical points (RCPs) at the midpoint of the interaction state were used to monitor the formation of intermolecular interaction (IMI) forces. The solvent effect also appeared to have a significant impact on the calculated changes in enthalpy H, entropy S, and total energy E. Moreover, the docking study shows that the HMF-Ovalene complex has a binding affinity double as compared to the isolated HMF drug molecule. HMF and HMF-Ovalene complex sits deep in the ligand-binding pocket and directly interacts with TYP 108, THR 112, THR 194, PHE 432, and TRP 158. The binding affinity for HMF and 3RZE was found to be −5.00 whereas with 7DFL was −480 kcal/mol. These energies increase to −11.00 and −9.70 kcal/mol respectively when Ovalene serves as a drug delivery surface.