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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Related Experiment Video

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Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
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Drug repurposing for COVID-19 using computational screening: Is Fostamatinib/R406 a potential candidate?

Sovan Saha1, Anup Kumar Halder2, Soumyendu Sekhar Bandyopadhyay3

  • 1Department of Computer Science & Engineering, Institute of Engineering & Management, Salt Lake Electronics Complex, Kolkata 700091, West Bengal, India.

Methods (San Diego, Calif.)
|August 29, 2021
PubMed
Summary

This study computationally identified Fostamatinib (R406) as a potential drug candidate for treating COVID-19. Further clinical trials are recommended to validate its efficacy against SARS-CoV-2.

Keywords:
COVID-19COVID-19 symptom analysisDrug repurposingFostamatinib/R406Molecular dockingnCoV-Human PPIN

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Area of Science:

  • Computational biology
  • Drug discovery
  • Virology

Background:

  • The COVID-19 pandemic necessitates effective treatments due to increasing mortality rates.
  • Drug repurposing offers a faster alternative to developing new antiviral medications.
  • SARS-CoV-2 shares genetic similarities with SARS-CoV, suggesting shared therapeutic targets.

Purpose of the Study:

  • To identify potential drug candidates for COVID-19 through in-silico analysis.
  • To validate drug targets by analyzing human-SARS-CoV protein interactions.
  • To evaluate existing FDA-approved drugs for repurposing against SARS-CoV-2.

Main Methods:

  • Developed an in-silico Human-nCoV network using protein interactions and the SIS model.
  • Applied fuzzy thresholding and drug consensus scoring for target identification.
  • Performed molecular docking studies with identified drug candidates and COVID-19 viral proteins.

Main Results:

  • Identified potential COVID-19 spreader proteins and associated FDA-approved drugs.
  • A drug consensus scoring strategy highlighted promising candidates.
  • Docking studies validated Fostamatinib (R406) as a potential inhibitor against key COVID-19 proteins.

Conclusions:

  • Fostamatinib (R406) shows promise as a COVID-19 therapeutic agent.
  • Computational and docking results support Fostamatinib's potential for clinical trials.
  • This study contributes to the ongoing search for effective COVID-19 treatments.