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. 2021 Mar;11(2):158-172.
doi: 10.1016/j.jtcme.2020.12.002. Epub 2021 Jan 4.

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

Panthakarn Rangsinth  1   2 , Chanin Sillapachaiyaporn  3 , Sunita Nilkhet  3 , Tewin Tencomnao  4 , Alison T Ung  5 , Siriporn Chuchawankul  1   2
Affiliations

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

Panthakarn Rangsinth et al. J Tradit Complement Med. 2021 Mar.

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.

Keywords: ADMET analysis; Anti-HIV protease; Anti-SARS-CoV-2 main protease; COVID-19; Molecular docking; Mushrooms.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

Image 1
Graphical abstract
Fig. 1
Fig. 1
The results from validation method for molecular docking study of SARS-CoV-2 main protease (6LU7). (A) The 3D diagrams of interaction between N3 and 6LU7 at the active site demonstrated overlapping between N3 ligand from crystal (magenta) and re-docking via AutoDock (yellow). (B) and (C) displayed the 2D ligands-receptor interactions of N3 from crystal and re-docking ligand via AutoDock structure with 6LU7, respectively.
Fig. 2
Fig. 2
Venn diagram describes the number of compounds predicted no toxicity, no carcinogenicity and no mutagenicity. There are six compounds predicted non-toxicity to skin and liver as well as non-mutagenicity and non-carcinogenicity.
Fig. 3
Fig. 3
Hydrogen bond interactions between 6LU7 and (A) colossolactone G, (B) ergosterol, (C) heliantriol F, (D) velutin, (E) colossolactone VIII, (F) colossolactone E and (G) semicochliodinol A.
See this image and copyright information in PMC

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