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Interference of Chaga mushroom terpenoids with the attachment of SARS-CoV-2; in silico perspective.

ABSTRACT: Finding a potent inhibitor to the pandemic SARS-CoV-2 is indispensable nowadays. Currently, in-silico methods work as expeditious investigators to screen drugs for possible repurposing or design new ones. Targeting one of the possible SARS-CoV-2 attachment and entry receptors, Glucose-regulated protein 78 (GRP78), is an approach of major interest. Recently, GRP78 was reported as a recognized representative in recognition of the latest variants of SARS-CoV-2. In this work, molecular docking and molecular dynamics simulations were performed on the host cell receptor GRP78. With its many terpenoid compounds, Chaga mushroom was tested as a potential therapeutic against the SARS-CoV-2 receptor, GRP78. Results revealed low binding energies (high affinities) toward the GRP78 substrate-binding domain β (SBDβ) of Chaga mushroom terpenoids. Even the highly specific cyclic peptide Pep42, which selectively targeted GRP78 over cancer cells in vivo, showed lower binding affinity against GRP78 SBDβ compared to the binding affinities of terpenoids. These are auspicious results that need to be tested experimentally. Intriguingly, terpenoids work as a double sword as they can be used to interfere with VUI 202,012/01, 501.V2, and B.1.1.248 variants of SARS-CoV-2 spike recognition.

SUBMITTER: Elshemey WM

PROVIDER: S-EPMC8988443 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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Interference of Chaga mushroom terpenoids with the attachment of SARS-CoV-2; in silico perspective.

Elshemey Wael M WM Elfiky Abdo A AA Ibrahim Ibrahim M IM Elgohary Alaa M AM

Computers in biology and medicine 20220407

Finding a potent inhibitor to the pandemic SARS-CoV-2 is indispensable nowadays. Currently, in-silico methods work as expeditious investigators to screen drugs for possible repurposing or design new ones. Targeting one of the possible SARS-CoV-2 attachment and entry receptors, Glucose-regulated protein 78 (GRP78), is an approach of major interest. Recently, GRP78 was reported as a recognized representative in recognition of the latest variants of SARS-CoV-2. In this work, molecular docking and m ...[more]

PMID: 35421790

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Project description:The novel coronavirus (SARS-CoV-2) has caused large-scale global outbreaks and mainly mediates host cell entry through the interaction of its spike (S) protein with the human angiotensin-converting enzyme-2 (ACE-2) receptor. As there is no effective treatment for SARS-CoV-2 to date, it is imperative to explore the efficacy of new compounds that possess potential antiviral activity. In this study, we assessed the potential binding interaction of the beneficial components of Chaga mushroom, a natural anti-inflammatory and immune booster with that of the SARS-CoV-2 receptor-binding domain (RBD) using molecular docking, MD simulation, and phylogenetic analysis. Beta glycan, betulinic acid, and galactomannan constituents of Chaga mushroom exhibited strong binding interaction (-7.4 to -8.6 kcal/mol) forming multivalent hydrogen and non-polar bonds with the viral S1-carboxy-terminal domain of the RBD. Specifically, the best interacting sites for beta glycan comprised ASN-440, SER 373, TRP-436, ASN-343, and ARG 509 with average binding energy of -8.4 kcal/mol. The best interacting sites of galactomannan included ASN-437, SER 373, TRP-436, ASN-343, and ALA 344 with a mean binding energy of -7.4 kcal/mol; and the best interacting sites of betulinic acid were ASN-437, SER 373, TRP-436, PHE 342, ARG 509, and ALA 344 that strongly interacted with the S-protein (ΔG = -8.1 kcal/mol). The docking results were also compared with an S-protein binding analog, NAG and depicted similar binding affinities compared with that of the ligands (-8.67 kcal/mol). In addition, phylogenetic analysis using global isolates depicted that the current SARS-CoV-2 isolates possessed a furin cleavage site (NSPRRA) in the RBD, which was absent in the previous isolates that indicated increased efficacy of the present virus for enhanced infection through increased interaction with ACE-2. The results showed that Chaga could be an effective natural antiviral that can supplement the current anti-SARS-CoV-2 drugs.

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Interference of Chaga mushroom terpenoids with the attachment of SARS-CoV-2; in silico perspective.

Publications

Interference of Chaga mushroom terpenoids with the attachment of SARS-CoV-2; in silico perspective.

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