Investigation of Hydrochloroquine (a Covid-19 Drug) Adsorption on B24n24 Nanocage Doped with Si and Al as Drug Delivery System: A Quantum Mechanical Simulation

18 Pages Posted: 26 Oct 2022

See all articles by Z. Javanshir

Z. Javanshir

Islamic Azad University (IAU) - Department of Chemistry

M. Razavi Mehr

Ayatollah Borujerdi University, Department of Chemistry

M.H. Fekri

Ayatollah Borujerdi University, Department of Chemistry

Mohammad Hossein fekri

Ayatollah Borujerdi University, Department of Chemistry

V. Shekasteband

Islamic Azad University (IAU) - Department of Chemistry

Date Written: October 13, 2022

Abstract

Within the present work the adsorption behavior of hydrochloroquine drug onto B24N24 nanocage, and doped B24N24 nanocage with Si and 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 increased 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.

Keywords: Covid-19, hydrochlorroquine, chemical potential, B24N24 nanocage, drug release

Suggested Citation

Javanshir, Z. and Mehr, M. Razavi and Fekri, M.H. and fekri, Mohammad Hossein and Shekasteband, V., Investigation of Hydrochloroquine (a Covid-19 Drug) Adsorption on B24n24 Nanocage Doped with Si and Al as Drug Delivery System: A Quantum Mechanical Simulation (October 13, 2022). Available at SSRN: https://ssrn.com/abstract=4246725 or http://dx.doi.org/10.2139/ssrn.4246725

Z. Javanshir

Islamic Azad University (IAU) - Department of Chemistry ( email )

M. Razavi Mehr

Ayatollah Borujerdi University, Department of Chemistry ( email )

M.H. Fekri

Ayatollah Borujerdi University, Department of Chemistry ( email )

Mohammad Hossein Fekri (Contact Author)

Ayatollah Borujerdi University, Department of Chemistry ( email )

V. Shekasteband

Islamic Azad University (IAU) - Department of Chemistry ( email )

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