A Computational Study of Ivermectin and Doxycycline Combination Drug Against SARS-CoV-2 Infection
et al., Research Square, doi:10.21203/rs.3.rs-755838/v1 (Preprint)
, A Computational Study of Ivermectin and Doxycycline Combination Drug Against SARS-CoV-2 Infection, Research Square, doi:10.21203/rs.3.rs-755838/v1 (Preprint)
In silico study showing strong binding affinity of ivermectin and doxycycline for SARS-CoV-2 main protease 3CLpro, and increased binding affinity for the combination of both.
Rana et al., 5 Aug 2021, preprint, 3 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: A Computational Study of Ivermectin and
Doxycycline Combination Drug Against SARS-CoV-2
Infection
Dr. Meenakshi Rana ( mrana@uou.ac.in )
Uttarakhand Open University
Pooja Yadav
Jaypee Institute of Information Technology
Papia Chowdhury
Jaypee Institute of Information Technology
Research Article
Keywords: COVID-19, SARS-CoV-2, Ivermectin, Doxycycline, 3CLpro
DOI: https://doi.org/10.21203/rs.3.rs-755838/v1
License: This work is licensed under a Creative Commons Attribution 4.0 International License.
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A Computational Study of Ivermectin and
Doxycycline Combination Drug against SARSCoV-2 Infection
Meenakshi Rana1*, Pooja Yadav2, Papia Chowdhury2
1
Department of Physics, School of Sciences, Uttarakhand Open University,
Haldwani, 263139, Uttarakhand, India
2
Department of Physics and Materials Science and Engineering,
Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, India.
*Corresponding author: mrana@uou.ac.in
Abstract
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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