| Literature DB >> 36222931 |
Mustafa M Kadhim1, Ali Jihad2, Safa K Hachim3,4, Sallal A H Abdullaha5, Taleeb Zedan Taban6, Ahmed Mahdi Rheima7.
Abstract
Within this work, we scrutinized the use of BeO nanotube (BeONT) as a nanocarrier for the anticancer drug hydroxyurea (HU) through density functional theory (DFT) calculations. We utilized the functional ꞷB97XD and the basis set 6-31G**. Based on a detailed surface analysis, HU was adsorbed on the surface of the nanotube through 4 different orientations. Also, no vibrational spectra exhibited imaginary frequencies, showing the minimum energy of the relaxed structures. The maximum adsorption energy and the minimum adsorption energy are in strong physical adsorption. The BeONT exhibited p-type semiconducting characteristics in all orientations since it received electronic charge from HU. The results demonstrate the possibility of using the BeONT as a promising carrier for HU drugs.Entities:
Keywords: Adsorption energy; Density functional theory; Hydroxyurea; Promising carrier
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Year: 2022 PMID： 36222931 DOI： 10.1007/s00894-022-05343-0
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 2.172