Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

Al-Shimaa S M Rady; Nayra A M Moussa; Lamiaa A Mohamed; Peter A Sidhom; Shaban R M Sayed; Mohamed K Abd El-Rahman; Eslam Dabbish; Tamer Shoeib; Mahmoud A A Ibrahim

doi:10.1016/j.heliyon.2023.e18690

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al₁₂P₁₂) nanocage: A DFT study

Heliyon. 2023 Jul 26;9(8):e18690. doi: 10.1016/j.heliyon.2023.e18690. eCollection 2023 Aug.

Authors

Al-Shimaa S M Rady¹, Nayra A M Moussa¹, Lamiaa A Mohamed¹, Peter A Sidhom², Shaban R M Sayed³, Mohamed K Abd El-Rahman⁴, Eslam Dabbish⁵, Tamer Shoeib⁵, Mahmoud A A Ibrahim^{1

6}

Affiliations

¹ Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.
² Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt.
³ Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
⁴ Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA, 02138, USA.
⁵ Department of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt.
⁶ School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, 4000, South Africa.

Abstract

Adsorption amplitude of the aluminum phosphide (Al₁₂P₁₂) nanocage toward the 2-Mercaptopyridine (MCP) drug was herein monitored based on density functional theory (DFT) calculations. The adsorption process through MCP⋅⋅⋅Al₁₂P₁₂ complex in various configurations was elucidated by means of adsorption (E_ads) energies. According to the energetic affirmations, the Al₁₂P₁₂ nanocage demonstrated potential versatility toward adsorbing the MCP drug within the investigated configurations and exhibited significant negative adsorption energies up to -27.71 kcal/mol. Upon the results of SAPT analysis, the electrostatic forces showed the highest contributions to the overall adsorption process with energetic values up to -74.36 kcal/mol. Concurrently, variations of molecular orbitals distribution along with alterations in the energy gap (E_gap) and Fermi level (E_FL) of the studied nanocage were denoted after adsorbing the MCP drug. The favorable impact of water solvent within the MCP⋅⋅⋅Al₁₂P₁₂ complexes was unveiled and confirmed by negative solvation energy (ΔE_solv) values up to -17.75 kcal/mol. According to thermodynamic parameters, the spontaneous and exothermic natures of the considered adsorption process were proclaimed by negative values of ΔG and ΔH parameters. Significant changes in the IR and Raman peaks, along with the appearance of new peaks, were noticed, confirming the occurrence of the targeted adsorption process. Furthermore, the adsorption features of the MCP drug on the Al₁₂N₁₂ nanocage were elucidated and compared to the Al₁₂P₁₂ analog. The obtained results demonstrated the higher preferability of Al₁₂P₁₂ nanocage than the Al₁₂N₁₂ candidate towards adsorbing the MCP drug without structural distortion.

Keywords: Aluminum phosphide nanocage; DFT calculations; Mercaptopyridine; SAPT; Thermodynamic parameters.