Unraveling the catalytic mechanism of SARS-CoV-2 papain-like protease with allosteric modulation of C270 mutation using multiscale computational approaches

Q Shao, M Xiong, J Li, H Hu, H Su, Y Xu - Chemical Science, 2023 - pubs.rsc.org
Papain-like protease (PLpro) is a promising therapeutic target against SARS-CoV-2, but its
restricted S1/S2 subsites pose an obstacle in developing active site-directed inhibitors. We …

Exploring the binding dynamics of covalent inhibitors within active site of PLpro in SARS-CoV-2

DK Patel, H Kumar, ME Sobhia - Computational Biology and Chemistry, 2024 - Elsevier
In the global fight against the COVID-19 pandemic caused by the highly transmissible SARS-
CoV-2 virus, the search for potent medications is paramount. With a focused investigation on …

In silico Exploration of Inhibitors for SARS-CoV-2's Papain-Like Protease

T Huynh, W Cornell, B Luan - Frontiers in chemistry, 2021 - frontiersin.org
Coronavirus disease 2019 (COVID-19) is an ongoing global pandemic caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), with very limited treatments so far …

Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation

F Sohraby, H Aryapour - PLoS One, 2021 - journals.plos.org
The COVID-19 disease has infected and killed countless people all over the world since its
emergence at the end of 2019. No specific therapy for COVID-19 is not currently available …

Mechanistic insights into SARS-CoV-2 main protease inhibition reveals hotspot residues

P Marimuthu, S Gorle, KR Karnati - Journal of Chemical …, 2021 - ACS Publications
The main protease (Mpro) is a key enzyme responsible for severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) replication that causes the spread of the global …

Inhibitor induced conformational changes in SARS-COV-2 papain-like protease

GM Ferreira, T Pillaiyar, MH Hirata, A Poso… - Scientific Reports, 2022 - nature.com
Abstract SARS-CoV-2's papain-like protease (PLpro) interaction with ligands has recently
been explored with a myriad of crystal structures. We used molecular dynamics (MD) …

Studies on the selectivity of the SARS-CoV-2 papain-like protease reveal the importance of the P2′ proline of the viral polyprotein

HTH Chan, L Brewitz, P Lukacik… - RSC Chemical …, 2024 - pubs.rsc.org
The SARS-CoV-2 papain-like protease (PLpro) is an antiviral drug target that catalyzes the
hydrolysis of the viral polyproteins pp1a/1ab, so releasing the non-structural proteins (nsps) …

Identification of novel allosteric sites of SARS-CoV-2 papain-like protease (PLpro) for the development of COVID-19 antivirals

JC Ferreira, AJ Villanueva, K Al Adem, S Fadl… - Journal of Biological …, 2024 - jbc.org
Coronaviruses such as SARS-CoV-2 encode a conserved papain-like protease (PLpro) that
is crucial for viral replication and immune evasion, making it a prime target for antiviral drug …

Atomistic-level description of the covalent inhibition of SARS-CoV-2 papain-like protease

C Hognon, M Marazzi, C García-Iriepa - International Journal of …, 2022 - mdpi.com
Inhibition of the papain-like protease (PLpro) of SARS-CoV-2 has been demonstrated to be
a successful target to prevent the spreading of the coronavirus in the infected body. In this …

Unmasking an allosteric binding site of the papain-like protease in SARS-CoV-2: molecular dynamics simulations of corticosteroids

SK Panda, PS Sen Gupta, S Karmakar… - The Journal of …, 2023 - ACS Publications
To date, mechanistic insights into many clinical drugs against COVID-19 remain unexplored.
Dexamethasone, a corticosteroid, is one of them. While treating the entire corticosteroid …