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Metal doped fullerene complexes as promising drug delivery materials against COVID-19

Shamsa Bibi1, Shafiq Urrehman1, Laryeb Khalid1

  • 1Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38000 Pakistan.

Chemicke Zvesti
|August 16, 2021
PubMed

Insights

Metal-doped fullerene enhances favipiravir (FPV) delivery for COVID-19 treatment. DFT calculations show Cr, Fe, and Ni doping improve drug release and reduce side effects, suggesting potential for efficient COVID-19 therapies.

Area of Science:

  • * Nanomaterials Science
  • * Computational Chemistry
  • * Drug Delivery Systems

Background:

  • * Coronavirus disease 2019 (COVID-19) is a significant global health concern requiring effective treatments.
  • * Favipiravir (FPV) has shown promise as an antiviral medication for COVID-19.
  • * Fullerene C60 is recognized for its potential as a biocompatible drug delivery vehicle.

Purpose of the Study:

  • * To investigate the efficacy of metal-doped fullerene (C60) as a carrier for favipiravir (FPV).
  • * To explore the electronic and structural properties influencing drug-carrier interactions using Density Functional Theory (DFT).
  • * To assess the potential of metal-doped fullerene complexes for targeted COVID-19 treatment.

Main Methods:

  • * Density Functional Theory (DFT) calculations utilizing the M06-2X functional and 6-31G(d) basis set in aqueous media.
  • * Investigation of electronic parameters, adsorption energy, and charge transfer between FPV and metal-doped fullerene (Cr, Fe, Ni).
  • * Analysis of structural and electronic properties through Frontier Molecular Orbital (FMO) and Density of States (DOS) calculations.

Main Results:

  • * Metal doping (Cr, Fe, Ni) of fullerene C60 significantly enhances the adsorption and potential drug delivery rate of FPV.
  • * DFT calculations revealed favorable electronic interactions and charge transfer between FPV and the doped fullerene structures.
  • * Optimized adsorption energies and electronic properties indicate enhanced stability and controlled release capabilities.

Conclusions:

  • * Metal-doped fullerene complexes demonstrate potential as advanced drug delivery systems for FPV in COVID-19 treatment.
  • * The designed nanomaterials offer advantages such as controlled release and minimized in vivo side effects.
  • * This study provides a computational basis for developing novel nanocarriers for antiviral therapies.
Keywords:
COVID-19Density functional theoryDopingDrug deliveryFullereneMetal-complexes

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