A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug

• Published in: Journal of molecular modeling Vol. 28; no. 11; p. 357
• Main Authors: Kadhim, Mustafa M., Jihad, Ali, Hachim, Safa K., Abdullaha, Sallal A. H., Taban, Taleeb Zedan, Rheima, Ahmed Mahdi
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2022; Springer Nature B.V
• Subjects: Adsorption; Beryllium oxide; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Molecular Medicine; Nanotubes; Original Paper; P-type semiconductors; Surface analysis (chemical); Surface chemistry; Theoretical and Computational Chemistry; Vibrational spectra; Hydroxyurea; Density functional theory; Adsorption energy; Promising carrier
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-022-05343-0

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.