This is a preprint, 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.
Research Article
Rakesh Kumar Sharma
Saveetha Institute of Medical and Technical Sciences
Corresponding Author
License:
This work is licensed under a CC BY 4.0 License. Read Full License
Objective: SARS-CoV-2 causes COVID-19, a life-threatening respiratory illness with high rates of morbidity and mortality. As on date, there is no specific medicine to prevent or treat COVID-19. Therefore, there is an acute need to identify evidence-based holistic and safe mitigators.
Methods: The present study is aimed to screen ligands of herbal origin using rationale based bioprospection analysis and subsequently predict their binding potential subdue the major drug targets for novel Coronavirus by employing computer-aided virtual screening. Further, comparative analysis of the binding potential of an approved chemical analogue and selected herbal ligands were also predicted. The selection of receptors was performed based on their pathophysiological relevance, as assessed by a PubMed based keyword hits matrix analysis. The drug likeliness and ADMETox descriptors of 24 herbal ligands were computationally predicted. Docking studies were further conducted with those phytoligands that qualified these parameters. An existing antimalarial drug, hydroxychloroquine, was also docked with all the selected viral receptors and its theoretical binding energy was set up as a standard for comparison as well as scrutinization of binding energies of the phytoligands.
Results: The docking studies suggested that the herbal ligand, namely, gamma-glutamyl-S-allylcysteine demonstrated highly significant binding energies with viral spike glycoprotein, endoribonuclease and main protease (binding energy ≥ -490 kcal/mol for all the tested viral receptors).
Conclusion: Gamma-glutamyl-S-allylcysteine demonstrated more significant binding potential as compared to the known chemical analogue, i.e., hydroxychloroquine, as observed in the computational docking studies. This study serves to present pre-eminent information for further clinical studies highlighting the utility of herbal ligands as probable lead molecules for mitigating novel Coronavirus infection.
Keywords
Corona virus, COVID-19, Drug designing, Herbal drug, Molecular docking, SARS-CoV-2
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This is a preprint, 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.
Research Article
Rakesh Kumar Sharma
Saveetha Institute of Medical and Technical Sciences
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 16 Apr, 2020
Community comments: 1
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
Objective: SARS-CoV-2 causes COVID-19, a life-threatening respiratory illness with high rates of morbidity and mortality. As on date, there is no specific medicine to prevent or treat COVID-19. Therefore, there is an acute need to identify evidence-based holistic and safe mitigators.
Methods: The present study is aimed to screen ligands of herbal origin using rationale based bioprospection analysis and subsequently predict their binding potential subdue the major drug targets for novel Coronavirus by employing computer-aided virtual screening. Further, comparative analysis of the binding potential of an approved chemical analogue and selected herbal ligands were also predicted. The selection of receptors was performed based on their pathophysiological relevance, as assessed by a PubMed based keyword hits matrix analysis. The drug likeliness and ADMETox descriptors of 24 herbal ligands were computationally predicted. Docking studies were further conducted with those phytoligands that qualified these parameters. An existing antimalarial drug, hydroxychloroquine, was also docked with all the selected viral receptors and its theoretical binding energy was set up as a standard for comparison as well as scrutinization of binding energies of the phytoligands.
Results: The docking studies suggested that the herbal ligand, namely, gamma-glutamyl-S-allylcysteine demonstrated highly significant binding energies with viral spike glycoprotein, endoribonuclease and main protease (binding energy ≥ -490 kcal/mol for all the tested viral receptors).
Conclusion: Gamma-glutamyl-S-allylcysteine demonstrated more significant binding potential as compared to the known chemical analogue, i.e., hydroxychloroquine, as observed in the computational docking studies. This study serves to present pre-eminent information for further clinical studies highlighting the utility of herbal ligands as probable lead molecules for mitigating novel Coronavirus infection.
Figure 1
Figure 2
Figure 3
This is a list of supplementary files associated with this preprint. Click to download.
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