| Autor: |
El-Mageed HRA; Micro-analysis and environmental research and community services center, Faculty of Science, Beni-Suef university, Beni-Suef City, Egypt., Mustafa FM; Chemistry Department, Faculty of Science, Beni-Suef University, Egypt., Abdel-Latif MK; Chemistry Department, Faculty of Science, Beni-Suef University, Egypt. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Jan; Vol. 40 (1), pp. 226-235. Date of Electronic Publication: 2020 Sep 01. |
| DOI: |
10.1080/07391102.2020.1814871 |
| Abstrakt: |
In this work, the ability of B 12 N 12 fullerene-like nanoclusters as a drug carrier for isoniazid anti-tuberculosis drug has been studied by DFT methods. Binding energies in both gas and water phases are reported. The formed bonds between B 12 N 12 -FLN and Iso drug are studied and computed using QMAIM method. NPA is computed to obtain the total charges transferred in the B12N12-FLN-Iso drug complexes, NPA obtained values suggested that the cluster may oxidize the coordinated of Iso drug. The charge-transfer energy values are also computed and confirmed that the charges were transferred from the non-bonding lone-pair (n) of N and O atoms orbitals to the σ* orbitals of B and N atoms of B 12 N 12 -FLN. Also, the adsorption of Iso drug on BN nanoparticles surface (different sizes and shapes) and BN nanotubes was studied by Monte Carlo simulation. We found that increasing the BN size did not affect significantly on the adsorption energies of Iso drug for all various BN nanoparticles shapes. All adsorption energies obtained by MC calculations are negative values which revealed that the adsorption of the Iso drug molecule on BN surfaces is exothermic, spontaneous and energetically favourable. Also, the stability of B 12 N 12 -FLN-Iso drug complex in water explicitly was studied by MD simulations. MD simulation confirmed that iso-B 12 N 12 -FLN complexes are stable in the presence of water molecules. So, finally, we deduced that B 12 N 12 fullerene-like nanoclusters can be acted as a drug carrier for isoniazid anti-tuberculosis drug. Communicated by Ramaswamy H. Sarma. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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