Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach

Rangsinth, P; Sillapachaiyaporn, C; Nilkhet, S; Tencomnao, T; Ung, AT; Chuchawankul, S

Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach

Rangsinth, P Sillapachaiyaporn, C Nilkhet, S Tencomnao, T Ung, AT Chuchawankul, S

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Publisher:: Committee on Chinese Medicine and Pharmacy
Publication Type:: Journal Article
Citation:: Journal of Traditional and Complementary Medicine, 2021, 11, (2), pp. 158-172
Issue Date:: 2021-01-04

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Field	Value	Language
dc.contributor.author	Rangsinth, P
dc.contributor.author	Sillapachaiyaporn, C
dc.contributor.author	Nilkhet, S
dc.contributor.author	Tencomnao, T
dc.contributor.author	Ung, AT
dc.contributor.author	Chuchawankul, S
dc.date.accessioned	2022-02-11T05:56:10Z
dc.date.available	2020-12-30
dc.date.available	2022-02-11T05:56:10Z
dc.date.issued	2021-01-04
dc.identifier.citation	Journal of Traditional and Complementary Medicine, 2021, 11, (2), pp. 158-172
dc.identifier.issn	2225-4110
dc.identifier.issn	2225-4110
dc.identifier.uri	http://hdl.handle.net/10453/154409
dc.description.abstract	Background and aim Coronavirus Disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has now become the world pandemic. There is a race to develop suitable drugs and vaccines for the disease. The anti-HIV protease drugs are currently repurposed for the potential treatment of COVID-19. The drugs were primarily screened against the SARS-CoV-2 main protease. With an urgent need for safe and effective drugs to treat the virus, we have explored natural products isolated from edible and medicinal mushrooms that have been reported to possess anti-HIV protease. Experimental procedures We have examined 36 compounds for their potential to be SARS-CoV-2 main protease inhibitors using molecular docking study. Moreover, drug-likeness properties including absorption, distribution, metabolism, excretion and toxicity were evaluated by in silico ADMET analysis. Results Our AutoDock study showed that 25 of 36 candidate compounds have the potential to inhibit the main viral protease based on their binding affinity against the enzyme’s active site when compared to the standard drugs. Interestingly, ADMET analysis and toxicity prediction revealed that 6 out of 25 compounds are the best drug-like property candidates, including colossolactone VIII, colossolactone E, colossolactone G, ergosterol, heliantriol F and velutin. Conclusion Our study highlights the potential of existing mushroom-derived natural compounds for further investigation and possibly can be used to fight against SARS-CoV-2 infection. Taxonomy (classification by evise) Disease, Infectious Disease, Respiratory System Disease, Covid-19, Traditional Medicine, Traditional Herbal Medicine, Phamaceutical Analysis.
dc.format	Print-Electronic
dc.language	eng
dc.publisher	Committee on Chinese Medicine and Pharmacy
dc.relation.ispartof	Journal of Traditional and Complementary Medicine
dc.relation.isbasedon	10.1016/j.jtcme.2020.12.002
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	1104 Complementary and Alternative Medicine
dc.title	Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach
dc.type	Journal Article
utslib.citation.volume	11
utslib.location.activity	Netherlands
utslib.for	1104 Complementary and Alternative Medicine
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	open_access	*
pubs.consider-herdc	false
dc.date.updated	2022-02-11T05:56:09Z
pubs.issue	2
pubs.publication-status	Published
pubs.volume	11
utslib.citation.issue	2

Abstract:

Background and aim Coronavirus Disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has now become the world pandemic. There is a race to develop suitable drugs and vaccines for the disease. The anti-HIV protease drugs are currently repurposed for the potential treatment of COVID-19. The drugs were primarily screened against the SARS-CoV-2 main protease. With an urgent need for safe and effective drugs to treat the virus, we have explored natural products isolated from edible and medicinal mushrooms that have been reported to possess anti-HIV protease. Experimental procedures We have examined 36 compounds for their potential to be SARS-CoV-2 main protease inhibitors using molecular docking study. Moreover, drug-likeness properties including absorption, distribution, metabolism, excretion and toxicity were evaluated by in silico ADMET analysis. Results Our AutoDock study showed that 25 of 36 candidate compounds have the potential to inhibit the main viral protease based on their binding affinity against the enzyme’s active site when compared to the standard drugs. Interestingly, ADMET analysis and toxicity prediction revealed that 6 out of 25 compounds are the best drug-like property candidates, including colossolactone VIII, colossolactone E, colossolactone G, ergosterol, heliantriol F and velutin. Conclusion Our study highlights the potential of existing mushroom-derived natural compounds for further investigation and possibly can be used to fight against SARS-CoV-2 infection. Taxonomy (classification by evise) Disease, Infectious Disease, Respiratory System Disease, Covid-19, Traditional Medicine, Traditional Herbal Medicine, Phamaceutical Analysis.

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http://hdl.handle.net/10453/154409