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

Muhammad Nauman Zahid; Naveen Kosar; Hasnain Sajid; Khalid Elfaki Ibrahim; Mansour K Gatasheh; Tariq Mahmood

doi:10.3390/molecules28248092

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

Molecules. 2023 Dec 14;28(24):8092. doi: 10.3390/molecules28248092.

Authors

Muhammad Nauman Zahid¹, Naveen Kosar², Hasnain Sajid³, Khalid Elfaki Ibrahim⁴, Mansour K Gatasheh⁵, Tariq Mahmood^{6

7}

Affiliations

¹ Department of Biology, College of Science, University of Bahrain, Sakhir P.O. Box 32038, Bahrain.
² Department of Chemistry, University of Management and Technology (UMT), C-11, Johar Town Lahore, Lahore 54770, Pakistan.
³ School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, UK.
⁴ Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
⁵ Department of Biochemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
⁶ Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad 22060, Pakistan.
⁷ Department of Chemistry, College of Science, University of Bahrain, Sakhir P.O. Box 32038, Bahrain.

Abstract

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 E_int 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.

Keywords: B3O3; DFT; Drug delivery; Favipiravir; QTAIM.

MeSH terms

Boron Compounds*
Density Functional Theory
Drug Carriers
Quantum Theory*

Substances

boron oxide
favipiravir
Boron Compounds
Drug Carriers

Grants and funding

RSP2023R393/King Saud University