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Applying computer simulations in battling with COVID-19, using pre-analyzed molecular and chemical data to face the

Mohammad Amin Khazeei Tabari1,2, Hooman Khoshhal1,2, Alireza Tafazoli3,4

  • 1Student Research Committee, Mazandaran University of Medical Sciences, Sari, Iran.

Informatics in Medicine Unlocked
|October 26, 2020
PubMed

Insights

Computer simulations identified potential COVID-19 therapeutics from natural and synthetic sources. These antiviral and anti-inflammatory compounds show promise for further clinical trials against the novel coronavirus.

Area of Science:

  • Computational chemistry and molecular modeling applied to drug discovery.

Background:

  • The COVID-19 pandemic created an urgent need for effective therapeutics.
  • Existing treatments for COVID-19 lack high efficiency, necessitating novel drug discovery.
  • Computer simulations have a proven track record in accelerating drug development.

Purpose of the Study:

  • To review and summarize computer simulation data for identifying potential COVID-19 therapeutics.
  • To highlight compounds with promising antiviral and anti-inflammatory properties against SARS-CoV-2.

Main Methods:

  • Utilized molecular modeling, molecular dynamics (MD), and docking tools for analysis.
  • Evaluated both natural and synthetic compounds for therapeutic potential against COVID-19.
  • Focused on antiviral drugs, phytochemicals, and anti-inflammatory agents.

Main Results:

  • Computer simulations identified several promising therapeutic candidates.
  • Compounds like Chloroquine, Remdesivir, and Lopinavir demonstrated potential as viral entry or replication inhibitors.
  • Results support further experimental and clinical investigation of simulated compounds.

Conclusions:

  • Molecular simulation is a valuable tool in the search for effective COVID-19 treatments.
  • Several classes of compounds, including antivirals and phytochemicals, show promise.
  • Further clinical trials are warranted based on computational findings.
Keywords:
COVID-19Computer simulationMolecular dockingSARS-CoV-2

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