Document
High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective
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Sajid, Hasnain , Author
Ayub, Khurshid, Author
Gilani, Mazhar Amjad, Author
Akhter, Mohammed Salim, Author
Mahmood, Tariq , Author
Title of Periodical
Computational and Theoretical Chemistry
Issue published
Volume 1220, February 2023, 113990
Publisher
Elsevier
Date Issued
2023
Language
English
Subject
English Abstract
ABSTRACT :
The therapeutic potential of Triazines-based six-membered ring covalent organic framework (COF) and
respective boron doped derivative toward anticancer drug i.e., Tegafur (TG) is evaluated using the first principles
DFT calculations. The geometric, energetic, and electronic properties of TG@Triazine and TG@TriazineB2 are
computed to explore and compare the efficacy of selected COFs as drug carrier systems. The strength of the
adsorption of tegafur onto the triazine-COFs is illustrated through the counterpoise corrected adsorption energies
(Ecp). The computed Ecp of TG@Triazine and TG@TriazineB2 are − 21.81 and − 25.57 kcal/mol, which illustrate
the physisorption of the drug on adsorbent. The nature of interactions i.e., physisorption between tegafur and
Triazine COFs is further illustrated via the noncovalent interaction index (NCI) plot and quantum theory of atom
in molecules (QTAIM), which illustrated that the weak dispersion forces are present between the drug and COF
adsorbents. In comparison, the adsorption strength is significantly high in boronated triazineB2 COF. The
electronic properties, including HOMO-LUMO analysis and NBO charge transfer analysis, reveal the significant
variation in the electronic behavior of triazine COF, upon doping with boron, the Eg (HOMO-LUMO gap) of
pristine Triazine (4.15 eV) reduced to 0.49 eV in TriazineB2 analogue. This significant decrease in the Eg of
Triazine on boron doping illustrates the shifting of the semiconducting behavior of pristine Triazine to the
metallic nature of TriazineB2, thus the electron transportation becomes double the magnitude (0.018 |e|) on
interaction with tegafur drug as compared to 0.07 |e| in TG@Triazine. Finally, the recovery time is computed to
illustrate the time taken by the drug in detaching at the active site. With this study, it is confirmed that the
triazine-COF can be a significant drug carrier, however, the doping of boron further enhances the therapeutic
potential of the adsorbent.
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Identifier
https://digitalrepository.uob.edu.bh/id/7f7aa60d-9765-4030-9147-b5571af0239c