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

Mustafa M Kadhim; Ali Jihad; Safa K Hachim; Sallal A H Abdullaha; Taleeb Zedan Taban; Ahmed Mahdi Rheima

doi:10.1007/s00894-022-05343-0

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

J Mol Model. 2022 Oct 12;28(11):357. doi: 10.1007/s00894-022-05343-0.

Authors

Mustafa M Kadhim¹, Ali Jihad², Safa K Hachim^{3

4}, Sallal A H Abdullaha⁵, Taleeb Zedan Taban⁶, Ahmed Mahdi Rheima⁷

Affiliations

¹ Medical Laboratory Techniques Department, Al-Farahidi University, Baghdad, 10022, Iraq. [email protected].
² Pharmacy Department, Al-Mustaqbal University College, Hilla, 51001, Iraq.
³ College of Technical Engineering, The Islamic University, Najaf, Iraq.
⁴ Medical Laboratory Techniques Department, Al-Turath University College, Baghdad, Iraq.
⁵ Dijlah University College, Baghdad, 10022, Iraq.
⁶ Laser and Optoelectronics Engineering Department, Kut University College, Kut, Wasit, Iraq.
⁷ Department of Chemistry, College of Science, Mustansiriyah University, Baghdad, Iraq.

PMID: 36222931
DOI: 10.1007/s00894-022-05343-0

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.

Keywords: Adsorption energy; Density functional theory; Hydroxyurea; Promising carrier.

MeSH terms

Antineoplastic Agents* / chemistry
Beryllium
Hydroxyurea / chemistry
Models, Molecular
Nanotubes* / chemistry

Substances

Antineoplastic Agents
beryllium oxide
Beryllium
Hydroxyurea