In silico study of potential immunonutrient-based sports supplements against COVID-19 via targeting ACE2 inhibition using molecular docking and molecular dynamics simulations

Banitalebi, Ebrahim and Abdizadeh, Tooba and Khademi Dehkordi, Maryam and Saghaei, Elham and Mardaniyan Ghahfarrokhi, Majid (2021) In silico study of potential immunonutrient-based sports supplements against COVID-19 via targeting ACE2 inhibition using molecular docking and molecular dynamics simulations. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS.

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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 (beta-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 beta-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. Communicated by Ramaswamy H. Sarma

Item Type: Article
Subjects: WC Communicable Diseases
WC Communicable Diseases > Virus diseases
QU Biochemistry > Cell biology and genetics
Divisions: Reserach Vice-Chancellar Department > Clinical Biochemistry Research Center
Depositing User: zeynab . bagheri
Date Deposited: 05 Jan 2022 05:23
Last Modified: 05 Jan 2022 05:23
URI: http://eprints.skums.ac.ir/id/eprint/9219

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