2025/12/5
Majid Mardaniyan Ghahfarrokhi

Majid Mardaniyan Ghahfarrokhi

Academic rank: Assistant Professor
ORCID: https://orcid.org/0000-0002-5933-3913
Education: PhD.
H-Index:
Faculty: Sport Sciences
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E-mail: m-mardanian [at] araku.ac.ir
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Research

Title
In silico study of potential immunonutrient-based sports supplements against COVID-19 via targeting ACE2 inhibition using molecular docking and molecular dynamics simulations
Type
JournalPaper
Keywords
Molecular docking molecular dynamics; sports immunonutrient; COVID-19; angiotensin-converting enzyme II; ACE2 inhibition
Year
2023
Journal Journal of Biomolecular Structure and Dynamics
DOI
Researchers Ebrahim Banitalebi ، Tooba Abdizadeh ، Maryam Khademi ، Elham Saghaei ، Majid Mardaniyan Ghahfarrokhi

Abstract

Use of some sports supplements can inhibit angiotensin-converting enzyme II (ACE2), a receptor for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), as reviewed through molecular docking and sequent molecular dynamics (MD) simulations against this condition. The crystal structures of ACE2 receptors of SARS-CoV-2 and SARS-CoV, applied in docking analysis, were taken from the Protein Data Bank (PDB). The receptors were then prepared using the Molecular Operating Environment (MOE), as a drug-discovery software platform for docking. Supplements such as quercetin and beta glucan (b-glucan) were the top docked compounds to ACE2 receptor though they strongly interacted with CoV target protein. The study data showed that immune responses to immunonutrient-based sports compounds (viz. quercetin and b-glucan) in Coronavirus disease 2019 (COVID-19) were essential in mounting successful immune responses by athletes. While awaiting the development of an effective vaccine, there is a need to focus on immunonutrient-based sports supplements as preventive and therapeutic options that can be implemented in a safe and quick manner to bolster immune responses in athletes