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Pregled bibliografske jedinice broj: 1175045

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


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


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

Autori
Novak, Jurica ; Potemkin, Vladimir A.

Vrsta, podvrsta
Radovi u časopisima, znanstveni

Izvornik
Molecular diversity (2022)

Status rada
Online first

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

Sažetak
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.

Izvorni jezik
Engleski

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



POVEZANOST RADA


Profili:

Avatar Url Jurica Novak (autor)

Poveznice na cjeloviti tekst rada:

doi pubmed.ncbi.nlm.nih.gov

Citiraj ovu publikaciju:

Novak, Jurica; Potemkin, Vladimir A.
A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study // Molecular diversity (2022) doi:10.1007/s11030-021-10355-8 (znanstveni, online first)
Novak, J. & Potemkin, V. (2022) A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study. Prihvaćen za objavljivanje u Molecular diversity. [Preprint] doi:10.1007/s11030-021-10355-8.
@unknown{unknown, author = {Novak, Jurica and Potemkin, Vladimir A.}, year = {2022}, DOI = {10.1007/s11030-021-10355-8}, keywords = {3CLpro, COVID-19, drug repurposing, paritaprevir, QSAR, radial distribution function}, journal = {Molecular diversity}, doi = {10.1007/s11030-021-10355-8}, title = {A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study}, keyword = {3CLpro, COVID-19, drug repurposing, paritaprevir, QSAR, radial distribution function} }
@unknown{unknown, author = {Novak, Jurica and Potemkin, Vladimir A.}, year = {2022}, DOI = {10.1007/s11030-021-10355-8}, keywords = {3CLpro, COVID-19, drug repurposing, paritaprevir, QSAR, radial distribution function}, journal = {Molecular diversity}, doi = {10.1007/s11030-021-10355-8}, title = {A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study}, keyword = {3CLpro, COVID-19, drug repurposing, paritaprevir, QSAR, radial distribution function} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


Citati:





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