ArticleComputational & theoretical chemistry2022
Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches.
Article in Computational & theoretical chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed, 17 citations in OpenAlex.
- Metal-decorated graphdiyne nanocarriers for favipiravir delivery: a DFT investigation.Nanoscale advances · 2026Article
- Insights into the adsorption performance of temozolomide on T-based 2D nanosheets from DFT and COSMO calculations.Nanoscale advances · 2026Article
- Probing the sensing potential of Nb- and Mo-based MXene nanosheets and their heterostructures for air pollutants: a DFT insight.RSC advances · 2025Article
- Quantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles.Scientific reports · 2023Article
- Investigation of the adsorption behavior of the anti-cancer drug hydroxyurea on the graphene, BN, AlN, and GaN nanosheets and their doped structuresRSC advances · 2023Article
- Exploring the adsorption ability with sensitivity and reactivity of CRSC advances · 2022Article
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5 authors at 1 institution in 1 country.
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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.
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