AI Article Synopsis
- The study investigates BeO nanotubes (BeONT) as a potential carrier for the anticancer drug hydroxyurea (HU) using density functional theory (DFT) calculations.
- HU can attach to the nanotube in four distinct orientations, with strong physical adsorption observed due to favorable energy conditions.
- BeONT demonstrates p-type semiconducting behavior by receiving electronic charge from HU, indicating its feasibility as a drug delivery system for HU.
Article 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.
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| http://dx.doi.org/10.1007/s00894-022-05343-0 | DOI Listing |
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