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Research Article
Dr. Meenakshi Rana
Uttarakhand Open University
Corresponding Author
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In the present study, we have described how by using molecular docking and molecular dynamics (MD) simulation studies the combination drug of ivermectin and doxycycline can be used as a potential inhibitor for Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) virus. In lieu of unavailability of specific cure of coronavirus disease of 2019 (COVID-19) till now various possibilities for individual and combination drugs have been explored by the medical practitioners/scientists for the remedial purpose of CoV-2 infections. 3C-like protease (3CLpro) is the main protease of SARS-CoV-2 virus which plays an essential role in mediating viral replication in the human body. 3CLpro protein can serve as an attractive drug target. In this work, we have studied drug: 3CLpro interactions by in-silico molecular docking and MD simulation approaches. Common and easily available antiviral drugs ivermectin, doxycycline and their combination can regulate 3CLpro protein's function due to its easy inhibition.
Keywords
COVID-19, SARS-CoV-2, Ivermectin, Doxycycline, 3CLpro
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CURRENT STATUS: Under Review
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This preprint is under consideration at Journal of Molecular Modeling. A preprint is a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Learn more about In Review
Research Article
Dr. Meenakshi Rana
Uttarakhand Open University
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
Peer Review Timeline
CURRENT STATUS: Under Review
Version 1
Posted 05 Aug, 2021
No community comments so far
Reviews received
Received 01 Aug, 2021
Reviewers invited
Invitations sent on 01 Aug, 2021
Editor invited
On 28 Jul, 2021
Editor assigned
On 28 Jul, 2021
First submitted
On 27 Jul, 2021
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
In the present study, we have described how by using molecular docking and molecular dynamics (MD) simulation studies the combination drug of ivermectin and doxycycline can be used as a potential inhibitor for Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) virus. In lieu of unavailability of specific cure of coronavirus disease of 2019 (COVID-19) till now various possibilities for individual and combination drugs have been explored by the medical practitioners/scientists for the remedial purpose of CoV-2 infections. 3C-like protease (3CLpro) is the main protease of SARS-CoV-2 virus which plays an essential role in mediating viral replication in the human body. 3CLpro protein can serve as an attractive drug target. In this work, we have studied drug: 3CLpro interactions by in-silico molecular docking and MD simulation approaches. Common and easily available antiviral drugs ivermectin, doxycycline and their combination can regulate 3CLpro protein's function due to its easy inhibition.
This preprint is available for download as a PDF.
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