First-principles studies on two-dimensional B 3 O 3 adsorbent as a potential drug delivery platform for TEPA anticancer drug.

Autor: Rahimi R; Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran.; Institute of Nanosciences and Nanotechnology, Arak University, 38156-8-8349, Arak, Iran., Solimannejad M; Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran. m-solimannejad@araku.ac.ir.; Institute of Nanosciences and Nanotechnology, Arak University, 38156-8-8349, Arak, Iran. m-solimannejad@araku.ac.ir., Ehsanfar Z; Vidagen Pharmed Company, Tehran, Iran.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2021 Nov 08; Vol. 27 (12), pp. 347. Date of Electronic Publication: 2021 Nov 08.
DOI: 10.1007/s00894-021-04930-x
Abstrakt: The remarkable properties of pristine B 3 O 3 nanosheet as a nanocarrier for adsorption and desorption of TEPA anticancer drug for designing potential drug delivery platform were investigated using periodic DFT calculations. We studied the adsorption energy of all stable complexes formed between the drug molecule and B 3 O 3 in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/B 3 O 3 complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in B 3 O 3 , and indirect drug interaction the middle of the R1 ring cavity of the B 3 O 3 nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (E g ) of the B 3 O 3 nanosheet in the most stable complex. The present study results affirmed the application of B 3 O 3 nanosheet as a potential vehicle for TEPA drugs in the treatment of cancerous tissues.
(© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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