• Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/044/0220

    • Keywords

       

      Fullerenes; fullerene adsorbed by nO$_2$; SARS-CoV-2; DFT; molecular docking.

    • Abstract

       

      COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ${\sim}$210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes $C_m$ (m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by fullerenes increases the number of non-covalent contacts and involves a large number of hydrogen bonds, while decreasing the binding energies. Thus, the hACE2-SP-4O$_2$@C60 complex is strongly recommended for inhibiting SARS-CoV-2 in the final phase of contamination.

    • Graphical Abstract

       

    • Author Affiliations

       

      MEZIANE BRAHIMI1 DJAMILA SELLAM2 AFAF BOUCHOUCHA3 YASSAMINA ARBIA1 HADJER MERAZKA3 RADIA BAGTACHE4 KHALED DJEBBARI1 KHALDOUN BACHARI5 OUALID TALHI5

      1. Laboratoire de Physico Chimie Théorique et Chimie Informatique (LPCTCI), USTHB, BP N° 32 Al Alia, 16111 Alger, Algeria
      2. Laboratoire de Chimie Appliquée et de Génie Chimique, Université Mouloud Mammeri, 15000 Tizi Ouzou, Algeria
      3. Laboratoire d’Hydrométallurgie et Chimie Inorganique Moléculaire, USTHB, BP N° 32 el Alia, 16111 Alger, Algeria
      4. Laboratoire de Chimie Organique Appliquée, USTHB, BP N° 32 el Alia, 16111 Alger, Algeria
      5. Centre de Recherche en Analyses Physico Chimiques (CRAPC), 42415 Bou Ismail, Tipaza, Algeria
    • Dates

       
  • Bulletin of Materials Science | News

    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.