ArticleSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy2021
DFT calculations towards the geometry optimization, electronic structure, infrared spectroscopy and UV-vis analyses of Favipiravir adsorption on the first-row transition metals doped fullerenes; a new strategy for COVID-19 therapy.
Article in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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23 citing papers in PubMed, 112 citations in OpenAlex.
- Metal-decorated graphdiyne nanocarriers for favipiravir delivery: a DFT investigation.Nanoscale advances · 2026Article
- The catalyst-free green synthesis and QTAIM analysis of anilino-1,4-naphthoquinones as molecular wires.Scientific reports · 2025Article
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- Investigation of substituent effects on the electronic structure and antiviral activity of favipiravir derivatives for Covid-19 treatment using DFT and molecular docking.Scientific reports · 2024Article
- DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B.Scientific reports · 2024Article
- Quantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles.Scientific reports · 2023Article
- Electrochemical sensor for simultaneous determination of antiviral favipiravir drug, paracetamol and vitamin C based on host-guest inclusion complex of β-CD/CNTs nanocomposite.Scientific reports · 2023Article
- In-silico study: docking simulation and molecular dynamics of peptidomimetic fullerene-based derivatives against SARS-CoV-2 M3 Biotech · 2023Article
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- A Comprehensive Survey on the Expediated Anti-COVID-19 Options Enabled by Metal Complexes-Tasks and Trials.Molecules (Basel, Switzerland) · 2023Review
- Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches.Computational & theoretical chemistry · 2022Article
- Development of Metal Complexes for Treatment of Coronaviruses.International journal of molecular sciences · 2022Article
- Applications of density functional theory in COVID-19 drug modeling.Drug discovery today · 2022Review
- Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs.International journal of molecular sciences · 2022Article
- Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensiveRSC advances · 2022Article
- Interactions between favipiravir and a BNC cage towards drug delivery applications.Structural chemistry · 2022Article
- Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations.Chemicke zvesti · 2022Article
- A theoretical study of allopurinol drug sensing by carbon and boron nitride nanostructures: DFT, QTAIM, RDG, NBO and PCM insights.RSC advances · 2021Article
- Design and Manufacturing Optoelectronic Sensors for the Measurement of Refractive Index Changes under Unknown Polarization State.Sensors (Basel, Switzerland) · 2021Article
- DFT calculations to investigate silver ions as a virucide from SARS-CoV-2.Journal of molecular modeling · 2021Article
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
With the global epidemic of the COVID-19 virus, extensive and rapid research on drug therapy is underway around the world. In this regard, one of the most widely studied drugs is Favipiravir. Our aim in this paper is to conduct comprehensive research based on the Density Functional Theory (DFT) on the potential of metallofullerenes as suitable drug carriers. The surface interaction of Favipiravir with organometallic compound resulted by doping of the five transition metals of the first row of the periodic table (Ti, Cr, Cr, Fe, Ni, and Zn) was examined in depth to select the most suitable metallofullerenes. First, the adsorption geometries of Favipiravir drug onto each metallofullerene were deeply investigated. It was found that Cr-, Fe-, and Ni-doped fullerenes provide the excellent adsorbent property with adsorption energies of -148.2, -149.6, and -146.6 kJ/mol, respectively. The Infrared spectroscopy (IR) study was conducted to survey the stretching vibration of bonds involving in the systems, specialty the CO in the drug, CM in the metallofullerene, and MO in the metallofullerene-drug complex. Finally, the UV-vis analysis showed that the absorption spectra for the studied systems may be attributed to the transition from π-π* and/or n-π*.
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