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Research Article
In Silico Analysis of 716 Natural Bioactive Molecules Form Atlantic Ocean Reveals Candidate Molecule to Inhibit Spike Protein
Peter T. Habib
Colors Medical Laboratories
Corresponding Author
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This work is licensed under a CC BY 4.0 License. Read Full License
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- The author has confirmed that a statement listing potential conflicts of interest or lack thereof is included in the text.
COVID-19, a new pandemic of coronavirus (CoV), was reported in Wuhan, China, in 2019. No specific drugs are available and investigations regarding COVID-19 treatment are proceeding. Lan et al. (2020) successfully crystallized the COVID-19 spike receptor-binding domain bounding to the ACE2 receptor, which is a potential drug target. The present study aimed to assess 716 bioactive compounds found in the South Atlantic Ocean as potential COVID-19 Spike inhibitors, using a molecular docking study. Molecular docking was performed using Autodock Vina to analyze the probability of docking. COVID-19 Spike was docked with several compounds, and docking was virtually screened by Chimera, Pymol, and Biovia Discovery Studio and test for draggability using SWISSADME. The analysis shows that 11 NPs out of 716 are predicted to be Spike inhibitors by blocking the amino acids responsible for binding Spike to ACE2. However, further findings are necessary to experimentally investigated for their potential medicinal use.
Keywords
COVID-19, Spike, Medicinal Marine Compounds, Molecular Docking, Virtual Screening
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This is a preprint. It has not completed peer review.
Research Article
In Silico Analysis of 716 Natural Bioactive Molecules Form Atlantic Ocean Reveals Candidate Molecule to Inhibit Spike Protein
Peter T. Habib
Colors Medical Laboratories
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 1
Posted 04 Feb, 2021
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Computational Biology
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.
COVID-19, a new pandemic of coronavirus (CoV), was reported in Wuhan, China, in 2019. No specific drugs are available and investigations regarding COVID-19 treatment are proceeding. Lan et al. (2020) successfully crystallized the COVID-19 spike receptor-binding domain bounding to the ACE2 receptor, which is a potential drug target. The present study aimed to assess 716 bioactive compounds found in the South Atlantic Ocean as potential COVID-19 Spike inhibitors, using a molecular docking study. Molecular docking was performed using Autodock Vina to analyze the probability of docking. COVID-19 Spike was docked with several compounds, and docking was virtually screened by Chimera, Pymol, and Biovia Discovery Studio and test for draggability using SWISSADME. The analysis shows that 11 NPs out of 716 are predicted to be Spike inhibitors by blocking the amino acids responsible for binding Spike to ACE2. However, further findings are necessary to experimentally investigated for their potential medicinal use.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10