• English
    • español
    • português (Brasil)
  • English 
    • English
    • español
    • português (Brasil)
  • Login
View Item 
  •   COVID-19
  • Resources in English
  • Technical documents and research evidence on COVID-19
  • View Item
  •   COVID-19
  • Resources in English
  • Technical documents and research evidence on COVID-19
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Unrevealing Sequence and Structural Features of Novel Coronavirus Using In Silico Approaches: The Main Protease as Molecular Target

 
Thumbnail
Date
2020-03-17
Author
Ortega, Joseph Thomas, et al.
Metadata
Show full item record
Abstract
Direct-acting antivirals are effective tools to control viral infections. SARS-CoV-2 is a coronavirus associated with the epidemiological outbreak in late 2019. Previous reports showed that HIV-1 protease inhibitors could block SARS-CoV main protease. Based on that and using an in silico approach, we evaluated SARS-CoV-2 main protease as a target for HIV-1 protease inhibitors to reveal the structural features related to their antiviral effect. Our results showed that several HIV inhibitors such as lopinavir, ritonavir, and saquinavir produce strong interaction with the active site of SARS-CoV-2 main protease. Furthermore, broad library protease inhibitors ob- tained from PubChem and ZINC (www.zinc.docking.org) were evaluated. Our analysis revealed 20 compounds that could be clustered into three groups based on their chemical features. Then, these structures could serve as leading compounds to develop a series of derivatives optimizing their activity against SARS-CoV-2 and other coronaviruses. Altogether, the results presented in this work contribute to gain a deep understanding of the mo- lecular pharmacology of SARS-CoV-2 treatment and validate the use of protease inhibitors against SARS-CoV- 2.
URI
https://doi.org/10.17179/excli2020-1189
Collections
  • Technical documents and research evidence on COVID-19

Browse

AllCommunities & CollectionsBy Issue DateAuthorsTitlesCategorySubjectsThis CollectionBy Issue DateAuthorsTitlesCategorySubjects

My Account

LoginRegister

Pan American Health Organization
World Health Organization. Regional Office for the Americas
525 Twenty-third Street, N.W., Washington, D.C. 20037, United States of America

Content Disclaimer (Important notes about the material)

Links

  • WHO International Clinical Trial Registry Platform (ICTRP)
  • WHO Coronavirus disease R&D Blueprint
  • WHO Database of Publications on Coronavirus Disease
  • PAHO Coronavirus Disease
  • PAHO/BIREME Windows of Knowledge COVID-19
  • Evidence aid Coronavirus (COVID-19) resources

  • PAHO Digital Library (IRIS PAHO)
  • Virtual Health Library (VHL)
  • Global Index Medicus (GIM)