[HTML][HTML] Computational Design, Synthesis, and Biophysical Evaluation of β-Amido Boronic Acids as SARS-CoV-2 Mpro Inhibitors
The COVID-19 pandemic has given a strong impetus to the search for antivirals active on
SARS-associated coronaviruses. Over these years, numerous vaccines have been …
SARS-associated coronaviruses. Over these years, numerous vaccines have been …
[HTML][HTML] Unraveling the catalytic mechanism of SARS-CoV-2 papain-like protease with allosteric modulation of C270 mutation using multiscale computational …
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 …
restricted S1/S2 subsites pose an obstacle in developing active site-directed inhibitors. We …
Chemical Space Profiling of SARS-CoV-2 PLpro Using DNA-Encoded Focused Libraries
X Wang, Y Zhu, Q Zhao, W Lu, Y Xu… - ACS Medicinal …, 2024 - ACS Publications
DNA-encoded library (DEL) technology is gaining attention for its rapid construction and
deconvolution capabilities. Our study explored a novel strategy using rational DELs tailored …
deconvolution capabilities. Our study explored a novel strategy using rational DELs tailored …
[HTML][HTML] Targeting Viral and Cellular Cysteine Proteases for Treatment of New Variants of SARS-CoV-2
D Gentile, L Chiummiento, A Santarsiere, M Funicello… - Viruses, 2024 - mdpi.com
The continuous emergence of SARS-CoV-2 variants caused the persistence of the COVID-
19 epidemic and challenged the effectiveness of the existing vaccines. The viral proteases …
19 epidemic and challenged the effectiveness of the existing vaccines. The viral proteases …
[HTML][HTML] Arylamines QSAR-Based Design and Molecular Dynamics of New Phenylthiophene and Benzimidazole Derivatives with Affinity for the C111, Y268, and H73 …
G Sabadini, M Mellado, C Morales, J Mella - Pharmaceuticals, 2024 - mdpi.com
A non-structural SARS-CoV-2 protein, PLpro, is involved in post-translational modifications
in cells, allowing the evasion of antiviral immune response mechanisms. In this study …
in cells, allowing the evasion of antiviral immune response mechanisms. In this study …
[HTML][HTML] Identification of doxorubicin as repurposing inhibitory drug for MERS-CoV PLpro
Middle East respiratory syndrome coronavirus (MERS-CoV), belonging to the
betacoronavirus genus can cause severe respiratory illnesses, accompanied by pneumonia …
betacoronavirus genus can cause severe respiratory illnesses, accompanied by pneumonia …
Recruitment of chalcone's potential in drug discovery of a nti‐SARS‐CoV‐2 agents
M Valipour - Phytotherapy Research, 2022 - Wiley Online Library
Chalcone is an interesting scaffold found in the structure of many naturally occurring
molecules. Medicinal chemists are commonly interested in designing new chalcone‐based …
molecules. Medicinal chemists are commonly interested in designing new chalcone‐based …
[HTML][HTML] Inhibitor induced conformational changes in SARS-COV-2 papain-like protease
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) …
been explored with a myriad of crystal structures. We used molecular dynamics (MD) …
[HTML][HTML] Advances toward COVID-19 therapies special issue
N Neamati - Journal of Medicinal Chemistry, 2022 - ACS Publications
examples of medicinal chemistry approaches to develop smallmolecule drugs for the
treatment of SARS-CoV-2 infection. Two years into the COVID-19 pandemic, SARS-CoV-2 …
treatment of SARS-CoV-2 infection. Two years into the COVID-19 pandemic, SARS-CoV-2 …
Fixing the Achilles Heel of Pfizer's Paxlovid for COVID-19 Treatment
L Brewitz, CJ Schofield - Journal of Medicinal Chemistry, 2024 - ACS Publications
Nirmatrelvir (PF-07321332), a first-in-class inhibitor of the severe acute respiratory
syndrome coronavirus-2 (SARS-CoV-2) main protease (Mpro), was developed by Pfizer …
syndrome coronavirus-2 (SARS-CoV-2) main protease (Mpro), was developed by Pfizer …