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Infection and Drug Resistance Volume 15, 2022 - Issue
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ORIGINAL RESEARCH

In vitro Anti SARS-CoV-2 Activity and Docking Analysis of Pleurotus ostreatus, Lentinula edodes and Agaricus bisporus Edible Mushrooms

Shaza M Elhusseiny1 Department of Microbiology and Immunology, Faculty of Pharmacy, Ahram Canadian University (ACU), Cairo, 12566, Egypt
,
Taghrid S El-Mahdy2 Department of Microbiology and Immunology, Faculty of Pharmacy, Helwan University, Cairo, Egypt
,
Nooran S Elleboudy3 Department of Microbiology and Immunology, Faculty of Pharmacy, Ain Shams University, Cairo, 11566, Egypt
,
Ibrahim S Yahia4 Laboratory of Nano-Smart Materials for Science and Technology (LNSMST), Department of Physics, Faculty of Science, Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, Saudi Arabia;5 Nanoscience Laboratory for Environmental and Bio-Medical Applications (NLEBA), Semiconductor Lab, Metallurgical Lab, Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt
,
Mohamed MS Farag6 Botany and Microbiology Department, Faculty of Science, Al-Azhar University, Cairo, 11884, Egypt;7 Armed Forces College of Medicine (AFCM), Cairo, EgyptORCID Iconhttps://orcid.org/0000-0003-0581-8576
ORCID Icon,
Nasser SM Ismail8 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Future University in Egypt, Cairo, 11835, Egypt
,
Mahmoud A Yassien3 Department of Microbiology and Immunology, Faculty of Pharmacy, Ain Shams University, Cairo, 11566, Egypt
&
Khaled M Aboshanab3 Department of Microbiology and Immunology, Faculty of Pharmacy, Ain Shams University, Cairo, 11566, EgyptCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-8286-4352
ORCID Icon show all
Pages 3459-3475 | Published online: 02 Jul 2022

Figures & data

Figure 1 Cytotoxicity concentration 50 (CC50) and infectivity concentration 50(IC50) of the three mushrooms P. ostreatus, L. edodes and A. bisporus.

Figure 1 Cytotoxicity concentration 50 (CC50) and infectivity concentration 50(IC50) of the three mushrooms P. ostreatus, L. edodes and A. bisporus.

Table 1 The CDOKER Interaction Energy of the Small Molecule Ligands

Table 2 Main H-Bond & Electrostatic Interactions Between Mushroom Tyrosinase (2Y9X) and Mpro of COVID-19 (6XQU) Using ZDOCK Algorithm

Table 3 Main H-Bond Interactions Between Superoxide Dismutase (1BO6) and Mpro of COVID-19 (6XQU)

Table 4 Main H-Bond Interactions Between Catalase (1DGG) and Mpro of COVID-19 (6XQU)

Figure 2 Top pose in largest z-ranked clustering of mushroom tyrosinase (ribbon shaped) (2Y9X) from A. bisporus with Mpro of COVID-19 (6XQU) (line shaped).

Figure 2 Top pose in largest z-ranked clustering of mushroom tyrosinase (ribbon shaped) (2Y9X) from A. bisporus with Mpro of COVID-19 (6XQU) (line shaped).

Figure 3 Top pose in largest z-ranked clustering of superoxide dismutase (ribbon shaped) (1BO6) from P. ostreatus, L. edodes and A. bisporus with Mpro of COVID-19 (6XQU) (line shaped).

Figure 3 Top pose in largest z-ranked clustering of superoxide dismutase (ribbon shaped) (1BO6) from P. ostreatus, L. edodes and A. bisporus with Mpro of COVID-19 (6XQU) (line shaped).

Figure 4 Top pose in largest z-ranked clustering of catalase (1DGG) from P. ostreatus, L. edodes and A. bisporus with Mpro of COVID-19 (6XQU) (line shaped).

Figure 4 Top pose in largest z-ranked clustering of catalase (1DGG) from P. ostreatus, L. edodes and A. bisporus with Mpro of COVID-19 (6XQU) (line shaped).

Table 5 ZDOCK Results for the Different Ligand Proteins

Figure 5 Top pose in largest z-ranked clustering of (A) Ubiquitin like protein (ribbon shaped) (1BT0) from P. ostreatus, L. edodes and A. bisporus. (B) Valosin (2X8A) from L. edodes with Mpro of COVID-19 (6XQU) (line shaped).

Figure 5 Top pose in largest z-ranked clustering of (A) Ubiquitin like protein (ribbon shaped) (1BT0) from P. ostreatus, L. edodes and A. bisporus. (B) Valosin (2X8A) from L. edodes with Mpro of COVID-19 (6XQU) (line shaped).

Figure 6 Total energy versus time dynamics plot for (A) Mpro of COVID-19 (6XQU), (B) Mushroom tyrosinase (2Y9X), (C) undocked catechin and (D) Catechin complexed with 6XQU after docking.

Figure 6 Total energy versus time dynamics plot for (A) Mpro of COVID-19 (6XQU), (B) Mushroom tyrosinase (2Y9X), (C) undocked catechin and (D) Catechin complexed with 6XQU after docking.

Figure 7 Dynamic simulation of (A) RMSD plot of Mpro of COVID-19 (6XQU) before docking, (B) RMSD plot of (6XQU) after catechin docking, (C) RMSF plot of 6QXU before docking, (D) RMSF plot of 6QXU after catechin docking, (E) RMSD plot of mushroom tyrosinase (2Y9X), and (F) RMSF plot of mushroom tyrosinase (2Y9X).

Figure 7 Dynamic simulation of (A) RMSD plot of Mpro of COVID-19 (6XQU) before docking, (B) RMSD plot of (6XQU) after catechin docking, (C) RMSF plot of 6QXU before docking, (D) RMSF plot of 6QXU after catechin docking, (E) RMSD plot of mushroom tyrosinase (2Y9X), and (F) RMSF plot of mushroom tyrosinase (2Y9X).

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