Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies

por Pitsillou, Eleni, Liang, Julia, Hung, Andrew, Karagiannis, Tom C.
Publicado 2021

The SARS-CoV-2 helicase as a target for antiviral therapy: Identification of potential small molecule inhibitors by in silico modelling

por Pitsillou, Eleni, Liang, Julia, Hung, Andrew, Karagiannis, Tom C.
Publicado 2022

Interaction of small molecules with the SARS-CoV-2 papain-like protease: In silico studies and in vitro validation of protease activity inhibition using an enzymatic inhibition ass...

por Pitsillou, Eleni, Liang, Julia, Ververis, Katherine, Hung, Andrew, Karagiannis, Tom C.
Publicado 2021

In silico investigation of potential small molecule inhibitors of the SARS-CoV-2 nsp10-nsp16 methyltransferase complex

por Liang, Julia, Pitsillou, Eleni, Burbury, Lucy, Hung, Andrew, Karagiannis, Tom C.
Publicado 2021

In silico investigation to identify potential small molecule inhibitors of the RNA-dependent RNA polymerase (RdRp) nidovirus RdRp-associated nucleotidyltransferase domain

por Pitsillou, Eleni, Liang, Julia, Yu Meng Huang, Helen, Hung, Andrew, Karagiannis, Tom C.
Publicado 2021

Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity i...

por Liang, Julia, Pitsillou, Eleni, Ververis, Katherine, Guallar, Victor, Hung, Andrew, Karagiannis, Tom C.
Publicado 2022

Molecular dynamics simulations highlight the altered binding landscape at the spike-ACE2 interface between the Delta and Omicron variants compared to the SARS-CoV-2 original strain

por Pitsillou, Eleni, Liang, Julia J., Beh, Raymond C., Hung, Andrew, Karagiannis, Tom C.
Publicado 2022

Identification of Small Molecule Inhibitors of the Deubiquitinating Activity of the SARS-CoV-2 Papain-Like Protease: in silico Molecular Docking Studies and in vitro Enzymatic Acti...

por Pitsillou, Eleni, Liang, Julia, Ververis, Katherine, Lim, Kah Wai, Hung, Andrew, Karagiannis, Tom C.
Publicado 2020

Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition

por Liang, Julia J., Pitsillou, Eleni, Ververis, Katherine, Guallar, Victor, Hung, Andrew, Karagiannis, Tom C.
Publicado 2022

Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-p...

por Liang, Julia, Pitsillou, Eleni, Karagiannis, Chris, Darmawan, Kevion K, Ng, Ken, Hung, Andrew, Karagiannis, Tom C.
Publicado 2020

Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface

por Liang, Julia, Karagiannis, Chris, Pitsillou, Eleni, Darmawan, Kevion K., Ng, Ken, Hung, Andrew, Karagiannis, Tom C.
Publicado 2020

Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay

por Pitsillou, Eleni, Liang, Julia, Karagiannis, Chris, Ververis, Katherine, Darmawan, Kevion K., Ng, Ken, Hung, Andrew, Karagiannis, Tom C.
Publicado 2020