Inhibition of the main protease of SARS-CoV-2 (Mpro) by repurposing/designing drug-like substances and utilizing nature’s toolbox of bioactive compounds

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Antonopoulou, Io,1989-Luleå tekniska universitet,Kemiteknik (author)

Inhibition of the main protease of SARS-CoV-2 (Mpro) by repurposing/designing drug-like substances and utilizing nature’s toolbox of bioactive compounds

Article/chapterEnglish2022

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Elsevier,2022
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LIBRIS-ID:oai:DiVA.org:ltu-89956
https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-89956URI
https://doi.org/10.1016/j.csbj.2022.03.009DOI

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Language:English
Summary in:English

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Subject category:ref swepub-contenttype
Subject category:for swepub-publicationtype

Notes

Validerad;2022;Nivå 2;2022-03-30 (joosat)
The emergence of the Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) has resulted in a long pandemic, with numerous cases and victims worldwide and enormous consequences on social and economic life. Although vaccinations have proceeded and provide a valuable shield against the virus, the approved drugs are limited and it is crucial that further ways to combat infection are developed, that can also act against potential mutations. The main protease (Mpro) of the virus is an appealing target for the development of inhibitors, due to its importance in the viral life cycle and its high conservation among different coronaviruses. Several compounds have shown inhibitory potential against Mpro, both in silico and in vitro, with few of them also having entered clinical trials. These candidates include: known drugs that have been repurposed, molecules specifically designed based on the natural substrate of the protease or on structural moieties that have shown high binding affinity to the protease active site, as well as naturally derived compounds, either isolated or in plant extracts. The aim of this work is to collectively present the results of research regarding Mpro inhibitors to date, focusing on the function of the compounds founded by in silico simulations and further explored by in vitro and in vivo assays. Creating an extended portfolio of promising compounds that may block viral replication by inhibiting Mpro and by understanding involved structure–activity relationships, could provide a basis for the development of effective solutions against SARS-CoV-2 and future related outbreaks.

Subject headings and genre

MEDICIN OCH HÄLSOVETENSKAP Klinisk medicin Infektionsmedicin hsv//swe
MEDICAL AND HEALTH SCIENCES Clinical Medicine Infectious Medicine hsv//eng
Enzyme inhibition
Main Protease
SARS-CoV-2
Coronavirus
Repurposed drugs
Natural compounds
Extracts
Biokemisk processteknik
Biochemical Process Engineering

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Sapountzaki, EleftheriaLuleå tekniska universitet,Kemiteknik(Swepub:ltu)elesap (author)
Rova, UlrikaLuleå tekniska universitet,Kemiteknik(Swepub:ltu)ulrok (author)
Christakopoulos, PaulLuleå tekniska universitet,Kemiteknik(Swepub:ltu)pauchr (author)
Luleå tekniska universitetKemiteknik (creator_code:org_t)

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In:Computational and Structural Biotechnology Journal: Elsevier20, s. 1306-13442001-0370

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