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Molecular Interactions of Tannic Acid with Proteins Associated with SARS-CoV-2 Infectivity.
Haddad, Mohamed; Gaudreault, Roger; Sasseville, Gabriel; Nguyen, Phuong Trang; Wiebe, Hannah; Van De Ven, Theo; Bourgault, Steve; Mousseau, Normand; Ramassamy, Charles.
  • Haddad M; Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC H7V 1B7, Canada.
  • Gaudreault R; Institute on Nutrition and Functional Foods, Laval University, Quebec City, QC G1V 0A6, Canada.
  • Sasseville G; Succursale Centre-Ville, Départment de Physique, Université de Montréal, Case Postale 6128, Montréal, QC H3C 3J7, Canada.
  • Nguyen PT; Succursale Centre-Ville, Départment de Physique, Université de Montréal, Case Postale 6128, Montréal, QC H3C 3J7, Canada.
  • Wiebe H; Département de Chimie, Université du Québec à Montréal, 2101 Rue Jeanne-Mance, Montréal, QC H2X 2J6, Canada.
  • Van De Ven T; Département de Chimie, Université McGill, 3420 Rue University, Montréal, QC H3A 2A7, Canada.
  • Bourgault S; Département de Chimie, Université McGill, 3420 Rue University, Montréal, QC H3A 2A7, Canada.
  • Mousseau N; Département de Chimie, Université du Québec à Montréal, 2101 Rue Jeanne-Mance, Montréal, QC H2X 2J6, Canada.
  • Ramassamy C; Succursale Centre-Ville, Départment de Physique, Université de Montréal, Case Postale 6128, Montréal, QC H3C 3J7, Canada.
Int J Mol Sci ; 23(5)2022 Feb 27.
Article in English | MEDLINE | ID: covidwho-1715407
ABSTRACT
The overall impact of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) on our society is unprecedented. The identification of small natural ligands that could prevent the entry and/or replication of the coronavirus remains a pertinent approach to fight the coronavirus disease (COVID-19) pandemic. Previously, we showed that the phenolic compounds corilagin and 1,3,6-tri-O-galloyl-ß-D-glucose (TGG) inhibit the interaction between the SARS-CoV-2 spike protein receptor binding domain (RBD) and angiotensin-converting enzyme 2 (ACE2), the SARS-CoV-2 target receptor on the cell membrane of the host organism. Building on these promising results, we now assess the effects of these phenolic ligands on two other crucial targets involved in SARS-CoV-2 cell entry and replication, respectively transmembrane protease serine 2 (TMPRSS2) and 3-chymotrypsin like protease (3CLpro) inhibitors. Since corilagin, TGG, and tannic acid (TA) share many physicochemical and structural properties, we investigate the binding of TA to these targets. In this work, a combination of experimental methods (biochemical inhibition assays, surface plasmon resonance, and quartz crystal microbalance with dissipation monitoring) confirms the potential role of TA in the prevention of SARS-CoV-2 infectivity through the inhibition of extracellular RBD/ACE2 interactions and TMPRSS2 and 3CLpro activity. Moreover, molecular docking prediction followed by dynamic simulation and molecular mechanics Poisson-Boltzmann surface area (MMPBSA) free energy calculation also shows that TA binds to RBD, TMPRSS2, and 3CLpro with higher affinities than TGG and corilagin. Overall, these results suggest that naturally occurring TA is a promising candidate to prevent and inhibit the infectivity of SARS-CoV-2.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Tannins / Serine Endopeptidases / Molecular Docking Simulation / SARS-CoV-2 / COVID-19 Type of study: Risk factors Limits: Humans Language: English Year: 2022 Document Type: Article Affiliation country: Ijms23052643

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Tannins / Serine Endopeptidases / Molecular Docking Simulation / SARS-CoV-2 / COVID-19 Type of study: Risk factors Limits: Humans Language: English Year: 2022 Document Type: Article Affiliation country: Ijms23052643