ArticleLife sciences2020
Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.
Article in Life sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 17 citations in OpenAlex.
- A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds.Drug design, development and therapy · 2024Review
- Synthesis, characterized, QSAR studies and molecular docking of some phosphonates as COVID-19 inhibitors.Polyhedron · 2022Article
- Synthesis of pyrazolo[5',1':2,3]imidazo[1,5-RSC advances · 2022Article
- Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach.Computers in biology and medicine · 2021Article
- What makes (hydroxy)chloroquine ineffective against COVID-19: insights from cell biology.Journal of molecular cell biology · 2021Review
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
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