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A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study (CROSBI ID 304804)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Novak, Jurica ; Potemkin, Vladimir A. A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study // Molecular diversity, 26 (2022), 5; 2631-2645. doi: 10.1007/s11030-021-10355-8

Podaci o odgovornosti

Novak, Jurica ; Potemkin, Vladimir A.

engleski

A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study

Coronavirus disease 2019 (COVID-19) is caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2). Its main protease, 3C-like protease (3CLpro), is an attractive target for drug design, due to its importance in virus replication. The analysis of the radial distribution function of 159 3CLpro structures reveals a high similarity index. A study of the catalytic pocket of 3CLpro with bound inhibitors reveals that the influence of the inhibitors is local, perturbing dominantly only residues in the active pocket. A machine learning based model with high predictive ability against SARS-CoV-2 3CLpro is designed and validated. The model is used to perform a drug-repurposing study, with the main aim to identify existing drugs with the highest 3CLpro inhibition power. Among antiviral agents, lopinavir, idoxuridine, paritaprevir, and favipiravir showed the highest inhibition potential. Enzyme - ligand interactions as a key ingredient for successful drug design.

3CLpro ; COVID-19 ; drug repurposing ; paritaprevir ; QSAR ; radial distribution function

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Podaci o izdanju

26 (5)

2022.

2631-2645

objavljeno

1381-1991

1573-501X

10.1007/s11030-021-10355-8

Povezanost rada

Povezane osobe



Biotehnologija u biomedicini (prirodno područje, biomedicina i zdravstvo, biotehničko područje), Kemija

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