TY - UNPB
T1 - Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design
AU - Berta, Dénes
AU - Badaoui, Magd
AU - Buigues, Pedro J.
AU - Martino, Sam Alexander
AU - Pisliakov, Andrei V.
AU - Elghobashi-Meinhardt, Nadia
AU - Wells, Geoff
AU - Harris, Sarah A.
AU - Frezza, Elisa
AU - Rosta, Edina
PY - 2020/11/3
Y1 - 2020/11/3
N2 - Having claimed over 1 million lives worldwide to date, the ongoing COVID-19 pandemic has created one of the biggest challenges to develop an effective drug to treat infected patients. Among all the proteins expressed by the virus, RNA helicase is a fundamental protein for viral replication, and it is highly conserved among the coronaviridae family. To date, there is no high-resolution structure of helicase bound with ATP and RNA. We present here structural insights and molecular dynamics (MD) simulation results of the SARS-CoV-2 RNA helicase both in its apo form and in complex with its natural substrates. Our structural information of the catalytically competent helicase complex provides valuable insights for the mechanism and function of this enzyme at the atomic level, a key to develop specific inhibitors for this potential COVID-19 drug target.
AB - Having claimed over 1 million lives worldwide to date, the ongoing COVID-19 pandemic has created one of the biggest challenges to develop an effective drug to treat infected patients. Among all the proteins expressed by the virus, RNA helicase is a fundamental protein for viral replication, and it is highly conserved among the coronaviridae family. To date, there is no high-resolution structure of helicase bound with ATP and RNA. We present here structural insights and molecular dynamics (MD) simulation results of the SARS-CoV-2 RNA helicase both in its apo form and in complex with its natural substrates. Our structural information of the catalytically competent helicase complex provides valuable insights for the mechanism and function of this enzyme at the atomic level, a key to develop specific inhibitors for this potential COVID-19 drug target.
U2 - 10.1101/2020.11.03.366609
DO - 10.1101/2020.11.03.366609
M3 - Preprint
BT - Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design
PB - BioRxiv
CY - Cold Spring Harbor Laboratory
ER -