Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

Mahmoud A A Ibrahim; Al-Shimaa S M Rady; Asmaa M A Mandarawe; Lamiaa A Mohamed; Ahmed M Shawky; Tamer H A Hasanin; Peter A Sidhom; Mahmoud E S Soliman; Nayra A M Moussa

doi:10.3390/ph15101181

Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

Pharmaceuticals (Basel). 2022 Sep 23;15(10):1181. doi: 10.3390/ph15101181.

Authors

Mahmoud A A Ibrahim^{1

2}, Al-Shimaa S M Rady¹, Asmaa M A Mandarawe¹, Lamiaa A Mohamed¹, Ahmed M Shawky³, Tamer H A Hasanin⁴, Peter A Sidhom⁵, Mahmoud E S Soliman⁶, Nayra A M Moussa¹

Affiliations

¹ Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
² School of Health Sciences, University of Kwa-Zulu-Natal, Westville, Durban 4000, South Africa.
³ Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
⁴ Department of Chemistry, College of Science, Jouf University, Sakaka P.O. Box 2014, Saudi Arabia.
⁵ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt.
⁶ Molecular Bio-Computation and Drug Design Research Laboratory, School of Health Sciences, University of Kwa-Zulu-Natal, Westville, Durban 4000, South Africa.

Abstract

The efficacy of pure and aluminum (Al)-doped boron nitride nanocarriers (B₁₂N₁₂ and AlB₁₁N₁₂) in adsorbing Chlormethine (CM), an anti-cancer drug, was comparatively dissected by means of the density functional theory method. The CM∙∙∙B₁₂N₁₂ and ∙∙∙AlB₁₁N₁₂ complexes were studied within two configurations, A and B, in which the adsorption process occurred via N∙∙∙ and Cl∙∙∙B/Al interactions, respectively. The electrostatic potential affirmations confirmed the opulent ability of the studied nanocarriers to engage in delivering CM via two prominent electrophilic sites (B and Al). Furthermore, the adsorption process within the CM∙∙∙AlB₁₁N₁₂ complexes was noticed to be more favorable compared to that within the CM∙∙∙B₁₂N₁₂ analog and showed interaction and adsorption energy values up to -59.68 and -52.40 kcal/mol, respectively, for configuration A. Symmetry-adapted perturbation theory results indicated that electrostatic forces were dominant in the adsorption process. Notably, the adsorption of CM over B₁₂N₁₂ and AlB₁₁N₁₂ nanocarriers exhibited predominant changes in their electronic properties. An elemental alteration was also revealed for the softness and hardness of B₁₂N₁₂ and AlB₁₁N₁₂ nanocarriers before and following the CM adsorption. Spontaneity and exothermic nature were obviously observed for the studied complexes and confirmed by the negative values of thermodynamic parameters. In line with energetic manifestation, Gibbs free energy and enthalpy change were drastically increased by the Al doping process, with values raised to -37.15 and -50.14 kcal/mol, respectively, for configuration A of the CM∙∙∙AlB₁₁N₁₂ complex. Conspicuous enhancement was noticed for the adsorption process in the water phase more than that in the gas phase and confirmed by the negative values of the solvation energy up to -53.50 kcal/mol for configuration A of the CM∙∙∙AlB₁₁N₁₂ complex. The obtained outcomes would be the linchpin for the future utilization of boron nitride as a nanocarrier.

Keywords: Chlormethine; DFT calculations; anti-cancer drug; boron nitride nanocarriers; thermodynamic parameters.

Abstract

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