Theoretical Study of the Resveratrol Adsorption on B₁₂N₁₂ and Mg‐Decoration B₁₂N₁₂ Fullerenes

Abstract

The adsorption of Resveratrol (RSV) drug on surfaces of the pure B12N12 and Mg‐decoration B12N12 fullerenes at physiological PH was studied using density functional theory and time‐dependent density functional theory methods at the B3PW91/6‐31+G* level at T = 298.15 K and 1 atm in the solvent (water) with a dielectric constant of 78.4. The adsorption energy (Eads) of RSV on two fullerenes have investigated through hydroxyl (‐OH) groups. The adsorption effect of the RSV on the bond lengths, electronic properties, UV spectra, and excited states of B12N12 and Mg‐B12N12 is detected. Natural bond orbital analysis shows a charge transfer between the RSV and two fullerenes. The electron location function (ELF) and localized orbital locator (LOL) values show that interaction between reactive atoms of RSV (O atoms) and B atom of B12N12 are an electrostatic and partially covalent character. The study interaction of RSV with the B12N12 and Mg‐decoration B12N12 can be used in the field of drug delivery and adsorption on metal surfaces.

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

“…The analyses of global quantum molecular descriptors , were explored in this work to obtain additional information on the adsorption of the HU drug. Calculations on the chemical potential (−μ) were computed so as to derive the electrophilicity index (ω).…”

“…The bond lengths of the surface doped with the B atom are in line with Jubin et al 43 work on boron atom adsorption on graphene�a case study on computational chemistry methods for surface interactions. 45,46 were explored in this work to obtain additional information on the adsorption of the HU drug. Calculations on the chemical potential (−μ) were computed so as to derive the electrophilicity index (ω).…”