ArticleJournal of biomolecular structure & dynamics2021
Approach to the mechanism of action of hydroxychloroquine on SARS-CoV-2: a molecular docking study.
Article in Journal of biomolecular structure & dynamics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 33 citations in OpenAlex.
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- The effect of various compounds on the COVID mechanisms, from chemical to molecular aspects.Biophysical chemistry · 2022Review
- Antiviral drugs suppress infection of 2019-nCoV spike pseudotyped virus by interacting with ACE2 protein.Journal of biochemical and molecular toxicology · 2022Article
- Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models.Current pharmacology reports · 2022Review
- Investigating interactions between chloroquine/hydroxychloroquine and their single enantiomers and angiotensin-converting enzyme 2 by a cell membrane chromatography method.Journal of separation science · 2022Article
- Computational studies reveal Fluorine based quinolines to be potent inhibitors for proteins involved in SARS-CoV-2 assembly.Journal of fluorine chemistry · 2021Article
- A computational study on hydroxychloroquine binding to target proteins related to SARS-COV-2 infection.Informatics in medicine unlocked · 2021Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We aimed to analyze the interactions of both hydroxychloroquine and chloroquine with SARS-CoV-2 and identify their possible role for the prevention/treatment of COVID-19 by molecular docking studies. Protein crystal structures of SARS-CoV-2 and ACE2, the compounds hydroxychloroquine and chloroquine, and other ligand structures were minimized by OPLS3 force field. Glide Standard Precision and Extra Precision docking are performed and MM-GBSA values are calculated. Molecular docking studies showed that hydroxychloroquine and chloroquine do not interact with SARS-CoV-2 proteins, but bind to the amino acids ASP350, ASP382, ALA348, PHE40 and PHE390 on the ACE2 allosteric site rather than the ACE2 active site. Our results showed that neither hydroxychloroquine and chloroquine bind to the active site of ACE2. However, both molecules prevent the binding of SARS-CoV-2 spike protein to ACE2 by interacting with the allosteric site. This result can help ACE2 inhibitor drug development studies to prevent viruses entering the cell by attaching spike protein to ACE2. Communicated by Ramaswamy H. Sarma.
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