Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug

Zahid, Muhammad; Asif, Misbah; Sajid, Hasnain; Kosar, Naveen; Shahid, Muhammad Akbar; Allangawi, Abdulrahman; Ayub, Khurshid; Azeem, Muhammad Waqar; Mahmood, Tariq

doi:10.1016/j.comptc.2023.114107

Cited by 5 publications

(4 citation statements)

References 42 publications

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“…The absorbance of bare B 3 O 3 was observed at 221 nm. However, upon complexation with favipiravir, this absorbance shifts towards higher wavelengths, as in our previous report [38]. The λ max of B 3 O 3 experiences a shift to 273 nm, 266 nm, 274 nm and 269 nm for FAV@B 3 O 3 -C, FAV@B 3 O 3 -C1, FAV@B 3 O 3 -C3 and FAV@B 3 O 3 -SW1 complexes, respectively (Figure 6).…”

Section: Uv-vis Analysissupporting

confidence: 82%

“…In this analysis, the nature of the interactions is represented by three colors, namely red, blue and green. The blue, green and red colors represent strong hydrogen bonding interactions, London dispersion interactions and steric repulsion between the analyte and surface, respectively [38,[45][46][47]. The larger Ecp value (−22.59 kcal mol −1 ) for FAV@B 3 O 3 -C1 indicates that the NH 2 group of the drug possesses more electropositive protons, which can form strong interactions with the oxygen atoms of B 3 O 3 , resulting in higher interaction energy.…”

Section: Noncovalent Interactions (Nci) Analysismentioning

confidence: 99%

Section: Noncovalent Interactions (Nci) Analysismentioning

confidence: 99%

“…In 2018, Lin et al theoretically designed a porous B 3 O 3 nanosheet [36] with a flat surface with identical pores, as reported in the literature. B 3 O 3 nanosheets have shown promise as a DDS due to their biocompatibility, low toxicity, and ability to encapsulate drugs and release them in a controlled manner [35,37,38]. B 3 O 3 nanosheets have shown promise for delivering anticancer agents.…”

Section: Introductionmentioning

confidence: 99%

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Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis

Zahid,

Kosar,

Sajid

et al. 2023

Molecules

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In this study, for the first time, boron oxide nanoflake is analyzed as drug carrier for favipiravir using computational studies. The thermodynamic stability of the boron oxide and favipiravir justifies the strong interaction between both species. Four orientations are investigated for the interaction between the favipiravir and the B3O3 nanoflake. The Eint of the most stable orientation is −26.98 kcal/mol, whereas the counterpoise-corrected energy is −22.59 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are performed to obtain insights about the behavior and the types of interactions that occur between B3O3 nanoflake and favipiravir. The results indicate the presence of hydrogen bonding between the hydrogen in the favipiravir and the oxygen in the B3O3 nanoflake in the most stable complex (FAV@B3O3-C1). The electronic properties are investigated through frontier molecular orbital analysis, dipole moments and chemical reactivity descriptors. These parameters showed the significant activity of B3O3 for favipiravir. NBO charge analysis transfer illustrated the charge transfer between the two species, and UV-VIS analysis confirmed the electronic excitation. Our work suggested a suitable drug carrier system for the antiviral drug favipiravir, which can be considered by the experimentalist for better drug delivery systems.

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Section: Uv-vis Analysissupporting

confidence: 82%