Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches

Afiya Akter Piya; Tanvir Ahmed; Md Abdul Khaleque; Kabir Ahmed; Siraj Ud Daula Shamim

doi:10.1016/j.comptc.2022.113902

Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches

Comput Theor Chem. 2022 Nov:1217:113902. doi: 10.1016/j.comptc.2022.113902. Epub 2022 Sep 30.

Authors

Afiya Akter Piya¹, Tanvir Ahmed¹, Md Abdul Khaleque¹, Kabir Ahmed¹, Siraj Ud Daula Shamim¹

Affiliation

¹ Department of Physics, Mawlana Bhashani Science and Technology University, Tangail 1902, Bangladesh.

Abstract

In our DFT investigations, pristine BNNS as well as trivalent and pentavalent atoms doped BNNS have been taken into consideration for Favipiravir (FPV) drug carriers for the treatment of COVID-19. Among the nanosheets, In doped BNNS (BN(In)NS) interacts with FPV by favorable adsorption energies about -2.44 and -2.38 eV in gas and water media respectively. The charge transfer analysis also predicted that a significant amount of charge about 0.202e and 0.27e are transferred to BN(In)NS in gas and water media respectively. HOMO and LUMO energies are greatly affected by the adsorption of FPV on BN(In)NS and energy gap drastically reduced by about 38.80 % and 64.07 % in gas and water media respectively. Similar results are found from the global indices and work function analysis. Therefore, it is clearly seen that dopant In atom greatly modified the BNNS and enhanced the adsorption behavior along with sensitivity, reactivity, polarity towards the FPV.

Keywords: COSMO; COVID-19; DFT; Drug delivery; Favipiravir; Nanosheets.