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Research Article
Natural xanthone compounds as promising drug candidates against COVID-19 - An integrated molecular docking and dynamics simulation study
Anil Kumar S
Department of Biotechnology, Vignan’s Foundation for Science, Technology & Research
Corresponding Author
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- The author has confirmed that a statement listing potential conflicts of interest or lack thereof is included in the text.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes coronavirus disease
2019 (COVID-19). SARS-CoV-2 is known for its high pathogenicity and transmission due to the
presence of polybasic cleavage sites. No specific drug is available for the treatment. To identify
the potential inhibitors, we have performed molecular docking against the SARS-CoV-2 main
protease (6Y84) with fifteen important natural xanthone compounds. The docking results showed
all the compounds exhibited good binding energies and interactions with the main protease. The
validation of representative docking complexes through molecular dynamics simulations showed
that xanthones binds with a higher binding affinity and lower free energy than the standard
ligand with Brasixanthone C and Brasixanthone B on 50 ns. Natural xanthone compounds have
also passed the Absorption, Distribution, Metabolism, and Excretion (ADME) property criteria
as well as Lipinski’s rule of five. The present integrated molecular docking and dynamics
simulations study unveil the use of xanthones as potential antiviral agents against SARS-CoV-2.
Keywords
Antiviral compounds, Covid19, Main protease, Molecular docking, Molecular simulations, Xanthones
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Figure 5
Due to technical limitations, the tables have been placed in a supplemental file.
This is a list of supplementary files associated with this preprint. Click to download.
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This is a preprint. It has not completed peer review.
Research Article
Natural xanthone compounds as promising drug candidates against COVID-19 - An integrated molecular docking and dynamics simulation study
Anil Kumar S
Department of Biotechnology, Vignan’s Foundation for Science, Technology & Research
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 2
Posted 10 Feb, 2021
No community comments so far
No comments provided
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
Declarations:
Declarations
- The author has confirmed that a statement listing potential conflicts of interest or lack thereof is included in the text.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes coronavirus disease
2019 (COVID-19). SARS-CoV-2 is known for its high pathogenicity and transmission due to the
presence of polybasic cleavage sites. No specific drug is available for the treatment. To identify
the potential inhibitors, we have performed molecular docking against the SARS-CoV-2 main
protease (6Y84) with fifteen important natural xanthone compounds. The docking results showed
all the compounds exhibited good binding energies and interactions with the main protease. The
validation of representative docking complexes through molecular dynamics simulations showed
that xanthones binds with a higher binding affinity and lower free energy than the standard
ligand with Brasixanthone C and Brasixanthone B on 50 ns. Natural xanthone compounds have
also passed the Absorption, Distribution, Metabolism, and Excretion (ADME) property criteria
as well as Lipinski’s rule of five. The present integrated molecular docking and dynamics
simulations study unveil the use of xanthones as potential antiviral agents against SARS-CoV-2.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Due to technical limitations, the tables have been placed in a supplemental file.