Computational methods directed towards drug repurposing for COVID-19: advantages and limitations.

Journal: RSC advances
Published Date: Nov 10, 2021

Abstract

Novel coronavirus disease 2019 (COVID-19) has significantly altered the socio-economic status of countries. Although vaccines are now available against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a causative agent for COVID-19, it continues to transmit and newer variants of concern have been consistently emerging world-wide. Computational strategies involving drug repurposing offer a viable opportunity to choose a medication from a rundown of affirmed drugs against distinct diseases including COVID-19. While pandemics impede the healthcare systems, drug repurposing or repositioning represents a hopeful approach in which existing drugs can be remodeled and employed to treat newer diseases. In this review, we summarize the diverse computational approaches attempted for developing drugs through drug repurposing or repositioning against COVID-19 and discuss their advantages and limitations. To this end, we have outlined studies that utilized computational techniques such as molecular docking, molecular dynamic simulation, disease-disease association, drug-drug interaction, integrated biological network, artificial intelligence, machine learning and network medicine to accelerate creation of smart and safe drugs against COVID-19.

Authors

  • Prem Prakash Sharma
    Laboratory For Translational Chemistry and Drug Discovery, Department of Chemistry, Hansraj College, University of Delhi Delhi 110007 India brijeshrathi@hrc.du.ac.in.
  • Meenakshi Bansal
    Laboratory For Translational Chemistry and Drug Discovery, Department of Chemistry, Hansraj College, University of Delhi Delhi 110007 India brijeshrathi@hrc.du.ac.in.
  • Aaftaab Sethi
    Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) Hyderabad India.
  • Poonam
    Department of Chemistry, Miranda House, University of Delhi Delhi 110007 India.
  • Lindomar Pena
    Department of Virology, Aggeu Magalhaes, Institute (IAM), Oswaldo Cruz Foundation (Fiocruz) Recife 50670-420 Pernambuco Brazil.
  • Vijay Kumar Goel
    School of Physical Sciences, Jawaharlal Nehru University New Delhi 110067 India.
  • Maria Grishina
    South Ural State University, Laboratory of Computational Modelling of Drugs Pr. Lenina 76 454080 Russia.
  • Shubhra Chaturvedi
    Division of Cyclotron and Radiopharmaceutical Sciences, Institute of Nuclear Medicine and Allied Sciences New Delhi 110054 India.
  • Dhruv Kumar
    Amity Institute of Molecular Medicine & Stem Cell Research (AIMMSCR), Amity University Uttar Pradesh Noida 201313 India.
  • Brijesh Rathi
    Laboratory For Translational Chemistry and Drug Discovery, Department of Chemistry, Hansraj College, University of Delhi Delhi 110007 India brijeshrathi@hrc.du.ac.in.

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