Interaction of the Hydrochloroquine Drug with B24N24 Nanocage Doped by B, Al, and Si Elements: A Quantum Mechanical Simulation

Javanshir, Zahra; Razavi Mehr, M.; Fekri, M.H.; Shekasteband, V.

doi:10.22036/pcr.2024.447527.2493

Interaction of the Hydrochloroquine Drug with B24N24 Nanocage Doped by B, Al, and Si Elements: A Quantum Mechanical Simulation

Document Type : Regular Article

Authors

Zahra Javanshir ¹

M. Razavi Mehr ²

M.H. Fekri ²

V. Shekasteband ¹

¹ Department of Chemistry, Faculty of Sciences, Ahar Branch, Islamic Azad University, Ahar, I.R. Iran

² Department of Chemistry, Faculty of Sciences, Ayatollah Boroujerdi University, Boroujerd, Iran

https://doi.org/10.22036/pcr.2024.447527.2493

Abstract

Within the present work the adsorption behavior of hydroxychloroquine drug onto B24N24 nanocage, and doped B24N24 nanocage with Si aend Al have been investigated by B3LYP density functional at the 6-31G (d, p) level. To improve the interaction strength drug adsorption on the B24N24 nanocage, substituted a boron atom with aluminum and silicon. The electronic and geometric virtues in terms of adsorption arrangement, frontier molecular orbitals, adsorption energy, gap energy, chemical hardness, dipole moment, chemical potential, and density of state (DOS) and the quantum theory of atom in the molecule (QTAIM) analyses are calculated. Results showed that the negative absorption energy incrased and the electronic properties of Al-doped BN were improved for drug absorption. Therefore, the study of the drug release mechanism is indicating that in the low pH of the cells the tendency of the drug to release in the target cells increases.

Graphical Abstract