In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives

PA Nogara, FB Omage, GR Bolzan… - Molecular …, 2021 - Wiley Online Library
The COVID‐19 pandemic caused by the SARS‐CoV‐2 has mobilized scientific attention in
search of a treatment. The cysteine‐proteases, main protease (Mpro) and papain‐like …

Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2

GS Rieder, PA Nogara, FB Omage, T Duarte… - … Biology and Chemistry, 2023 - Elsevier
The main protease (M pro) of the novel coronavirus SARS-CoV-2 is a key target for
developing antiviral drugs. Ebselen (EbSe) is a selenium-containing compound that has …

Mechanistic Insight into SARS-CoV-2 Mpro Inhibition by Organoselenides: The Ebselen Case Study

A Madabeni, PA Nogara, FB Omage, JBT Rocha… - Applied Sciences, 2021 - mdpi.com
Featured Application Density functional theory and docking studies applied to the
understanding of the chemical binding of the Mpro-inhibitor ebselen to the enzyme catalytic …

A molecular modelling approach for identifying antiviral selenium-containing heterocyclic compounds that inhibit the main protease of SARS-CoV-2: an in silico …

A Rakib, Z Nain, SA Sami, S Mahmud… - Briefings in …, 2021 - academic.oup.com
Abstract Coronavirus disease 2019 (COVID-19), an infectious disease caused by the severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been declared a global …

Diphenyl Diselenide and SARS-CoV-2: in silico Exploration of the Mechanisms of Inhibition of Main Protease (Mpro) and Papain-like Protease (PLpro)

FB Omage, A Madabeni, AR Tucci… - Journal of Chemical …, 2023 - ACS Publications
The SARS-CoV-2 pandemic has prompted global efforts to develop therapeutics. The main
protease of SARS-CoV-2 (Mpro) and the papain-like protease (PLpro) are essential for viral …

The Mpro structure-based modifications of ebselen derivatives for improved antiviral activity against SARS-CoV-2 virus

Z Qiao, N Wei, L Jin, H Zhang, J Luo, Y Zhang… - Bioorganic …, 2021 - Elsevier
The main protease (Mpro or 3CLpro) of SARS-CoV-2 virus is a cysteine enzyme critical for
viral replication and transcription, thus indicating a potential target for antiviral therapy. A …

The Se–S bond formation in the covalent inhibition mechanism of SARS-CoV-2 main protease by Ebselen-like inhibitors: a computational study

A Parise, I Romeo, N Russo, T Marino - International Journal of Molecular …, 2021 - mdpi.com
The inhibition mechanism of the main protease (Mpro) of SARS-CoV-2 by ebselen (EBS)
and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3 (2H)-one ring …

Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (Mpro) of Severe Acute Respiratory Syndrome Coronavirus-2 …

P Sahoo, DR Lenka, M Batabyal, PK Pain… - ACS Pharmacology & …, 2022 - ACS Publications
SARS-CoV-2 main protease (Mpro/3CLpro) is a crucial target for therapeutics, which is
responsible for viral polyprotein cleavage and plays a vital role in virus replication and …

Ebselen suitably interacts with the potential SARS-CoV-2 targets: an in-silico approach

C Sarkar, M Abdalla, M Mondal… - Journal of …, 2022 - Taylor & Francis
Abstract Ebselen (SPI-1005) is an active selenoorganic compound that can be found
potential inhibitory activity against different types of viral infections such as zika virus …

Identification of ebselen and its analogues as potent covalent inhibitors of papain-like protease from SARS-CoV-2

E Weglarz-Tomczak, JM Tomczak, M Talma… - Scientific reports, 2021 - nature.com
An efficient treatment against a COVID-19 disease, caused by the novel coronavirus SARS-
CoV-2 (CoV2), remains a challenge. The papain-like protease (PLpro) from the human …