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First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug

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Abstract

The remarkable properties of pristine B3O3 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 B3O3 in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/B3O3 complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in B3O3, and indirect drug interaction the middle of the R1 ring cavity of the B3O3 nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (Eg) of the B3O3 nanosheet in the most stable complex. The present study results affirmed the application of B3O3 nanosheet as a potential vehicle for TEPA drugs in the treatment of cancerous tissues.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran

    Rezvan Rahimi & Mohammad Solimannejad

  2. Institute of Nanosciences and Nanotechnology, Arak University, 38156-8-8349, Arak, Iran

    Rezvan Rahimi & Mohammad Solimannejad

  3. Vidagen Pharmed Company, Tehran, Iran

    Zeynab Ehsanfar

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  1. Rezvan Rahimi
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Rezvan Rahimi: Conceptualization, software.

Mohammad Solimannejad: Supervision, Writing—original draft.

Zeynab Ehsanfar: Writing—review and editing.

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Correspondence to Mohammad Solimannejad.

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Rahimi, R., Solimannejad, M. & Ehsanfar, Z. First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug. J Mol Model 27, 347 (2021). https://doi.org/10.1007/s00894-021-04930-x

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