Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study
The efficacy of pure and aluminum (Al)-doped boron nitride nanocarriers (B<sub>12</sub>N<sub>12</sub> and AlB<sub>11</sub>N<sub>12</sub>) in adsorbing Chlormethine (CM), an anti-cancer drug, was comparatively dissected by means of the density functiona...
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| Format: | Article |
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MDPI AG
2022-09-01
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| Series: | Pharmaceuticals |
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| Online Access: | https://www.mdpi.com/1424-8247/15/10/1181 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Mahmoud A. A. Ibrahim |
| collection | DOAJ |
| description | The efficacy of pure and aluminum (Al)-doped boron nitride nanocarriers (B<sub>12</sub>N<sub>12</sub> and AlB<sub>11</sub>N<sub>12</sub>) in adsorbing Chlormethine (CM), an anti-cancer drug, was comparatively dissected by means of the density functional theory method. The CM∙∙∙B<sub>12</sub>N<sub>12</sub> and ∙∙∙AlB<sub>11</sub>N<sub>12</sub> 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∙∙∙AlB<sub>11</sub>N<sub>12</sub> complexes was noticed to be more favorable compared to that within the CM∙∙∙B<sub>12</sub>N<sub>12</sub> 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 B<sub>12</sub>N<sub>12</sub> and AlB<sub>11</sub>N<sub>12</sub> nanocarriers exhibited predominant changes in their electronic properties. An elemental alteration was also revealed for the softness and hardness of B<sub>12</sub>N<sub>12</sub> and AlB<sub>11</sub>N<sub>12</sub> 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∙∙∙AlB<sub>11</sub>N<sub>12</sub> 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∙∙∙AlB<sub>11</sub>N<sub>12</sub> complex. The obtained outcomes would be the linchpin for the future utilization of boron nitride as a nanocarrier. |
| first_indexed | 2024-03-09T19:37:14Z |
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| language | English |
| last_indexed | 2024-03-09T19:37:14Z |
| publishDate | 2022-09-01 |
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| series | Pharmaceuticals |
| spelling | doaj.art-1d8ea5ac4e664b908d025f1b6ac08a7d2023-11-24T01:50:31ZengMDPI AGPharmaceuticals1424-82472022-09-011510118110.3390/ph15101181Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT StudyMahmoud A. A. Ibrahim0Al-shimaa S. M. Rady1Asmaa M. A. Mandarawe2Lamiaa A. Mohamed3Ahmed M. Shawky4Tamer H. A. Hasanin5Peter A. Sidhom6Mahmoud E. S. Soliman7Nayra A. M. Moussa8Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, EgyptComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, EgyptComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, EgyptComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, EgyptScience and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi ArabiaDepartment of Chemistry, College of Science, Jouf University, Sakaka P.O. Box 2014, Saudi ArabiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, EgyptMolecular Bio-Computation and Drug Design Research Laboratory, School of Health Sciences, University of Kwa-Zulu-Natal, Westville, Durban 4000, South AfricaComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, EgyptThe efficacy of pure and aluminum (Al)-doped boron nitride nanocarriers (B<sub>12</sub>N<sub>12</sub> and AlB<sub>11</sub>N<sub>12</sub>) in adsorbing Chlormethine (CM), an anti-cancer drug, was comparatively dissected by means of the density functional theory method. The CM∙∙∙B<sub>12</sub>N<sub>12</sub> and ∙∙∙AlB<sub>11</sub>N<sub>12</sub> 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∙∙∙AlB<sub>11</sub>N<sub>12</sub> complexes was noticed to be more favorable compared to that within the CM∙∙∙B<sub>12</sub>N<sub>12</sub> 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 B<sub>12</sub>N<sub>12</sub> and AlB<sub>11</sub>N<sub>12</sub> nanocarriers exhibited predominant changes in their electronic properties. An elemental alteration was also revealed for the softness and hardness of B<sub>12</sub>N<sub>12</sub> and AlB<sub>11</sub>N<sub>12</sub> 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∙∙∙AlB<sub>11</sub>N<sub>12</sub> 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∙∙∙AlB<sub>11</sub>N<sub>12</sub> complex. The obtained outcomes would be the linchpin for the future utilization of boron nitride as a nanocarrier.https://www.mdpi.com/1424-8247/15/10/1181boron nitride nanocarriersChlormethineanti-cancer drugDFT calculationsthermodynamic parameters |
| spellingShingle | 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 Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study Pharmaceuticals boron nitride nanocarriers Chlormethine anti-cancer drug DFT calculations thermodynamic parameters |
| title | Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study |
| title_full | Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study |
| title_fullStr | Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study |
| title_full_unstemmed | Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study |
| title_short | Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study |
| title_sort | adsorption of chlormethine anti cancer drug on pure and aluminum doped boron nitride nanocarriers a comparative dft study |
| topic | boron nitride nanocarriers Chlormethine anti-cancer drug DFT calculations thermodynamic parameters |
| url | https://www.mdpi.com/1424-8247/15/10/1181 |
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