Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site

In the present study, we investigated the antiviral activities of 17 flavonoids as natural products. These derivatives were evaluated for their in vitro antiviral activities against HIV and SARS-CoV-2. Their antiviral activity was evaluated for the first time based on POM (Petra/Osiris/Molispiration...

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Autores principales: Bogoyavlenskiy, Andrey, Alexyuk, Madina, Alexyuk, Pavel, Berezin, Vladimir, Almalki, Faisal A., Ben Hadda, Taibi, Alqahtani, Alaa M., Ahmed, Saleh A., Dall’Acqua, Stefano, Jamalis, Joazaizulfazli
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10179817/
https://www.ncbi.nlm.nih.gov/pubmed/37175179
http://dx.doi.org/10.3390/molecules28093766
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author Bogoyavlenskiy, Andrey
Alexyuk, Madina
Alexyuk, Pavel
Berezin, Vladimir
Almalki, Faisal A.
Ben Hadda, Taibi
Alqahtani, Alaa M.
Ahmed, Saleh A.
Dall’Acqua, Stefano
Jamalis, Joazaizulfazli
author_facet Bogoyavlenskiy, Andrey
Alexyuk, Madina
Alexyuk, Pavel
Berezin, Vladimir
Almalki, Faisal A.
Ben Hadda, Taibi
Alqahtani, Alaa M.
Ahmed, Saleh A.
Dall’Acqua, Stefano
Jamalis, Joazaizulfazli
author_sort Bogoyavlenskiy, Andrey
collection PubMed
description In the present study, we investigated the antiviral activities of 17 flavonoids as natural products. These derivatives were evaluated for their in vitro antiviral activities against HIV and SARS-CoV-2. Their antiviral activity was evaluated for the first time based on POM (Petra/Osiris/Molispiration) theory and docking analysis. POM calculation was used to analyze the atomic charge and geometric characteristics. The side effects, drug similarities, and drug scores were also assumed for the stable structure of each compound. These results correlated with the experimental values. The bioinformatics POM analyses of the relative antiviral activities of these derivatives are reported for the first time.
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spelling pubmed-101798172023-05-13 Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site Bogoyavlenskiy, Andrey Alexyuk, Madina Alexyuk, Pavel Berezin, Vladimir Almalki, Faisal A. Ben Hadda, Taibi Alqahtani, Alaa M. Ahmed, Saleh A. Dall’Acqua, Stefano Jamalis, Joazaizulfazli Molecules Article In the present study, we investigated the antiviral activities of 17 flavonoids as natural products. These derivatives were evaluated for their in vitro antiviral activities against HIV and SARS-CoV-2. Their antiviral activity was evaluated for the first time based on POM (Petra/Osiris/Molispiration) theory and docking analysis. POM calculation was used to analyze the atomic charge and geometric characteristics. The side effects, drug similarities, and drug scores were also assumed for the stable structure of each compound. These results correlated with the experimental values. The bioinformatics POM analyses of the relative antiviral activities of these derivatives are reported for the first time. MDPI 2023-04-27 /pmc/articles/PMC10179817/ /pubmed/37175179 http://dx.doi.org/10.3390/molecules28093766 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Bogoyavlenskiy, Andrey
Alexyuk, Madina
Alexyuk, Pavel
Berezin, Vladimir
Almalki, Faisal A.
Ben Hadda, Taibi
Alqahtani, Alaa M.
Ahmed, Saleh A.
Dall’Acqua, Stefano
Jamalis, Joazaizulfazli
Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site
title Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site
title_full Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site
title_fullStr Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site
title_full_unstemmed Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site
title_short Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site
title_sort computer analysis of the inhibition of ace2 by flavonoids and identification of their potential antiviral pharmacophore site
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10179817/
https://www.ncbi.nlm.nih.gov/pubmed/37175179
http://dx.doi.org/10.3390/molecules28093766
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