1. First-principles studies on two-dimensional B 3 O 3 adsorbent as a potential drug delivery platform for TEPA anticancer drug.
- Author
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Rahimi R, Solimannejad M, and Ehsanfar Z
- Subjects
- Adsorption, Antineoplastic Agents, Alkylating chemistry, Antineoplastic Agents, Alkylating pharmacokinetics, Density Functional Theory, Drug Liberation, Gases chemistry, Nanostructures chemistry, Solvents chemistry, Triethylenephosphoramide pharmacokinetics, Water chemistry, Antineoplastic Agents, Alkylating administration & dosage, Boron Compounds chemistry, Drug Delivery Systems methods, Triethylenephosphoramide administration & dosage, Triethylenephosphoramide chemistry
- Abstract
The remarkable properties of pristine B
3 O3 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 B3 O3 in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/B3 O3 complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in B3 O3 , and indirect drug interaction the middle of the R1 ring cavity of the B3 O3 nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (Eg ) of the B3 O3 nanosheet in the most stable complex. The present study results affirmed the application of B3 O3 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.)- Published
- 2021
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