Cargando…

Identifying inhibitors of the SARS coronavirus proteinase

The Severe Acute Respiratory Syndrome (SARS) is a serious respiratory illness that has recently been reported in parts of Asia and Canada. In this study, we use molecular dynamics (MD) simulations and docking techniques to screen 29 approved and experimental drugs against the theoretical model of th...

Descripción completa

Detalles Bibliográficos
Autores principales: Jenwitheesuk, Ekachai, Samudrala, Ram
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Ltd. 2003
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7119134/
https://www.ncbi.nlm.nih.gov/pubmed/14592491
http://dx.doi.org/10.1016/j.bmcl.2003.08.066
_version_ 1783514714461962240
author Jenwitheesuk, Ekachai
Samudrala, Ram
author_facet Jenwitheesuk, Ekachai
Samudrala, Ram
author_sort Jenwitheesuk, Ekachai
collection PubMed
description The Severe Acute Respiratory Syndrome (SARS) is a serious respiratory illness that has recently been reported in parts of Asia and Canada. In this study, we use molecular dynamics (MD) simulations and docking techniques to screen 29 approved and experimental drugs against the theoretical model of the SARS CoV proteinase as well as the experimental structure of the transmissible gastroenteritis virus (TGEV) proteinase. Our predictions indicate that existing HIV-1 protease inhibitors, l-700,417 for instance, have high binding affinities and may provide good starting points for designing SARS CoV proteinase inhibitors.
format Online
Article
Text
id pubmed-7119134
institution National Center for Biotechnology Information
language English
publishDate 2003
publisher Elsevier Ltd.
record_format MEDLINE/PubMed
spelling pubmed-71191342020-04-03 Identifying inhibitors of the SARS coronavirus proteinase Jenwitheesuk, Ekachai Samudrala, Ram Bioorg Med Chem Lett Article The Severe Acute Respiratory Syndrome (SARS) is a serious respiratory illness that has recently been reported in parts of Asia and Canada. In this study, we use molecular dynamics (MD) simulations and docking techniques to screen 29 approved and experimental drugs against the theoretical model of the SARS CoV proteinase as well as the experimental structure of the transmissible gastroenteritis virus (TGEV) proteinase. Our predictions indicate that existing HIV-1 protease inhibitors, l-700,417 for instance, have high binding affinities and may provide good starting points for designing SARS CoV proteinase inhibitors. Elsevier Ltd. 2003-11-17 2003-10-14 /pmc/articles/PMC7119134/ /pubmed/14592491 http://dx.doi.org/10.1016/j.bmcl.2003.08.066 Text en Copyright © 2003 Elsevier Ltd. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Jenwitheesuk, Ekachai
Samudrala, Ram
Identifying inhibitors of the SARS coronavirus proteinase
title Identifying inhibitors of the SARS coronavirus proteinase
title_full Identifying inhibitors of the SARS coronavirus proteinase
title_fullStr Identifying inhibitors of the SARS coronavirus proteinase
title_full_unstemmed Identifying inhibitors of the SARS coronavirus proteinase
title_short Identifying inhibitors of the SARS coronavirus proteinase
title_sort identifying inhibitors of the sars coronavirus proteinase
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7119134/
https://www.ncbi.nlm.nih.gov/pubmed/14592491
http://dx.doi.org/10.1016/j.bmcl.2003.08.066
work_keys_str_mv AT jenwitheesukekachai identifyinginhibitorsofthesarscoronavirusproteinase
AT samudralaram identifyinginhibitorsofthesarscoronavirusproteinase