Modeling of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-2 considering the protein flexibility by using molecular dynamics and cross …

JL Valdés-Albuernes, E Díaz-Pico, S Alfaro… - Frontiers in Molecular …, 2024 - frontiersin.org
The papain-like protease (PLpro) found in coronaviruses that can be transmitted from
animals to humans is a critical target in respiratory diseases linked to Severe Acute …

Computational study of the binding orientation and affinity of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-1 considering the protein …

L Castillo-Campos, JL Velázquez-Libera… - Frontiers in Molecular …, 2023 - frontiersin.org
The papain-like protease (PLpro) from zoonotic coronaviruses (CoVs) has been identified as
a target with an essential role in viral respiratory diseases caused by Severe Acute …

Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations

A Arwansyah, AR Arif, I Ramli, I Kurniawan… - SAR and QSAR in …, 2021 - Taylor & Francis
ABSTRACT SARS-CoV-2 PLpro was investigated as a therapeutic target for potent antiviral
drugs due to its essential role in not only viral replication but also in regulating the inborn …

Integrated Computational and Experimental Approaches to Identify New Papain-Like Protease Inhibitors

R Singh, A Dhiman, M Chauhan, A Kumar… - Journal of Molecular …, 2024 - Elsevier
Abstract SARS-CoV-2 papain-like protease (PLpro), a key viral protease, plays a crucial role
in the viral replication and pathogenesis, making it an attractive target for the development of …

Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2

LH Santos, T Kronenberger, RG Almeida… - Journal of Chemical …, 2022 - ACS Publications
The worldwide COVID-19 pandemic caused by the coronavirus SARS-CoV-2 urgently
demands novel direct antiviral treatments. The main protease (Mpro) and papain-like …

Combining computational and experimental evidence on the activity of antimalarial drugs on papain‐like protease of SARS‐CoV‐2: A repurposing study

G Ribaudo, X Yun, A Ongaro… - Chemical Biology & …, 2023 - Wiley Online Library
The development of inhibitors that target the papain‐like protease (PLpro) has the potential
to counteract the spread of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV …

Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches

S Bhowmick, A Saha, NA AlFaris, JZ ALTamimi… - Journal of Molecular …, 2022 - Elsevier
The current ongoing pandemic of COVID-19 urges immediate treatment measures for
controlling the highly contagious SARS-CoV-2 infections. The papain-like protease (PLpro) …

In Silico Elucidation of Potent Inhibitors and Rational Drug Design against SARS-CoV-2 Papain-like Protease

K Sanachai, P Mahalapbutr… - The Journal of …, 2021 - ACS Publications
Global public health has been a critical problem by the sudden increase of the COVID-19
outbreak. The papain-like protease (PLpro) of SARS-CoV-2 is a key promising target for …

Large-scale virtual screening for the discovery of SARS-CoV-2 papain-like protease (PLpro) non-covalent inhibitors

O Garland, AT Ton, S Moradi, JR Smith… - Journal of Chemical …, 2023 - ACS Publications
The rapid global spread of the SARS-CoV-2 virus facilitated the development of novel direct-
acting antiviral agents (DAAs). The papain-like protease (PLpro) has been proposed as one …

[引用][C] Repurposing FDA-Approved Drugs as Potential Inhibitors of SARS-CoV-2 PLpro: A Comprehensive Computational Study

AM Metwaly, EB Elkaeed, AA Alsfouk… - Journal of …, 2024 - World Scientific
This study explores the repurposing of Food and Drug Administration (FDA)-approved drugs
as potential inhibitors of SARS-CoV-2 papain-like protease (PLpro), a critical enzyme for …