COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2
M Oubahmane, I Hdoufane, I Bjij, C Jerves… - Journal of Molecular …, 2021 - Elsevier
… main protease (M pro ) of the SARS-CoV-2 is a crucial therapeutic target due to its critical
function in virus replication. The α-ketoamide … and SARS-CoV-2 main proteases, anti-SARS-…
function in virus replication. The α-ketoamide … and SARS-CoV-2 main proteases, anti-SARS-…
An insight into the interaction between α-ketoamide-based inhibitor and coronavirus main protease: a detailed in silico study
S Banerjee - Biophysical chemistry, 2021 - Elsevier
… a complete overview of the α-ketoamide inhibitor, we optimized a simple α-ketoamide N-methyl-2-oxopropanamide.
We find that there are three possible isomers of α-ketoamide C 1 , C …
We find that there are three possible isomers of α-ketoamide C 1 , C …
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
… and synthesized peptidomimetic α-ketoamides as broad-spectrum inhibitors of the main
proteases of betacoronaviruses and alphacoronaviruses as well as the 3C proteases of …
proteases of betacoronaviruses and alphacoronaviruses as well as the 3C proteases of …
Exploring the mechanism of covalent inhibition: simulating the binding free energy of α-ketoamide inhibitors of the main protease of SARS-CoV-2
D Mondal, A Warshel - Biochemistry, 2020 - ACS Publications
… In this paper, we have used the case of an α-ketoamide … The main protease of SARS-CoV-2
contains a cysteine (… There are some proposals that the dyads of cysteine protease systems …
contains a cysteine (… There are some proposals that the dyads of cysteine protease systems …
Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the …
J Liang, E Pitsillou, C Karagiannis… - … biology and chemistry, 2020 - Elsevier
… The α-ketoamide 13b ligand bound to the protease with a GlideScore of -8.8 kcal/mol to the
… For binding to the dimer structure of the protease (Table 2), α-ketoamide 13b bound with …
… For binding to the dimer structure of the protease (Table 2), α-ketoamide 13b bound with …
A new class of α-ketoamide derivatives with potent anticancer and anti-SARS-CoV-2 activities
… Docking models indicated that α-keto oxygen and the amide oxygen of α-ketoamide head
… -2 main protease, which might suggest a possible advantage of α-ketoamide compared with …
… -2 main protease, which might suggest a possible advantage of α-ketoamide compared with …
X-ray structure of main protease of the novel coronavirus SARS-CoV-2 enables design of α-ketoamide inhibitors
L Zhang, D Lin, X Sun, K Rox, R Hilgenfeld - BioRxiv, 2020 - biorxiv.org
… Previously, we have designed and synthesized peptidomimetic a-ketoamides as broadspectrum
inhibitors of the main proteases of betacoronaviruses and alphacoronaviruses as well …
inhibitors of the main proteases of betacoronaviruses and alphacoronaviruses as well …
The alpha keto amide moiety as a privileged motif in medicinal chemistry: current insights and emerging opportunities
M Robello, E Barresi, E Baglini, S Salerno… - Journal of Medicinal …, 2021 - ACS Publications
… In the enzyme- and/or cell-based studies set up to evaluate the capability of these derivatives
to inhibit viral replication or viral protease activity, the α-ketoamide 100 showed IC 50 …
to inhibit viral replication or viral protease activity, the α-ketoamide 100 showed IC 50 …
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2–P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery …
… α-ketoamide inhibitor (Lig13b) is available (PDB ID:6Y2G ). Using 6Y2G and the prior knowledge
that protease … docking, we identified Isavuconazonium, a ketoamide inhibitor (α-KI) and …
that protease … docking, we identified Isavuconazonium, a ketoamide inhibitor (α-KI) and …
Discovery and structure-activity relationship studies of novel α-ketoamide derivatives targeting the SARS-CoV-2 main protease
C Huang, R Zeng, J Qiao, B Quan, R Luo… - European Journal of …, 2023 - Elsevier
… Herein, we report the discovery of a series of α-ketoamide … α-ketoamide-containing
inhibitor (27h) of SARS-CoV-2 M pro with an action mode different from other known α-ketoamide-…
inhibitor (27h) of SARS-CoV-2 M pro with an action mode different from other known α-ketoamide-…
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