Your browser doesn't support javascript.
Molecular interactions and inhibition of the SARS-CoV-2 main protease by a thiadiazolidinone derivative.
Andrzejczyk, Jacob; Jovic, Katarina; Brown, Logan M; Pascetta, Valerie G; Varga, Krisztina; Vashisth, Harish.
  • Andrzejczyk J; Department of Chemical Engineering, University of New Hampshire, Durham, New Hampshire, USA.
  • Jovic K; Department of Molecular, Cellular, and Biomedical Services, University of New Hampshire, Durham, New Hampshire, USA.
  • Brown LM; Department of Molecular, Cellular, and Biomedical Services, University of New Hampshire, Durham, New Hampshire, USA.
  • Pascetta VG; Department of Molecular, Cellular, and Biomedical Services, University of New Hampshire, Durham, New Hampshire, USA.
  • Varga K; Department of Molecular, Cellular, and Biomedical Services, University of New Hampshire, Durham, New Hampshire, USA.
  • Vashisth H; Department of Chemical Engineering, University of New Hampshire, Durham, New Hampshire, USA.
Proteins ; 90(11): 1896-1907, 2022 11.
Article in English | MEDLINE | ID: covidwho-1844225
ABSTRACT
We report molecular interactions and inhibition of the main protease (MPro ) of SARS-CoV-2, a key enzyme involved in the viral life cycle. By using a thiadiazolidinone (TDZD) derivative as a chemical probe, we explore the conformational dynamics of MPro via docking protocols and molecular dynamics simulations in all-atom detail. We reveal the local and global dynamics of MPro in the presence of this inhibitor and confirm the inhibition of the enzyme with an IC50 value of 1.39 ± 0.22 µM, which is comparable to other known inhibitors of this enzyme.
Subject(s)
Keywords
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: Available Collection: International databases Database: MEDLINE Main subject: Azoles / SARS-CoV-2 / COVID-19 Drug Treatment Limits: Humans Language: English Journal: Proteins Journal subject: Biochemistry Year: 2022 Document Type: Article Affiliation country: Prot.26385

Similar

MEDLINE
LILACS
LIS
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: Available Collection: International databases Database: MEDLINE Main subject: Azoles / SARS-CoV-2 / COVID-19 Drug Treatment Limits: Humans Language: English Journal: Proteins Journal subject: Biochemistry Year: 2022 Document Type: Article Affiliation country: Prot.26385