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...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI
2023
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| Online Access: | http://eprints.utm.my/105856/1/JoazaizulfazliJamalis2023_ComputerAnalysisoftheInhibitionofACE2.pdf |
| _version_ | 1811132216846057472 |
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| author | Bogoyavlenskiy, Andrey Alexyuk, Madina Alexyuk, Pavel Berezin, Vladimir Almalki, Faisal A. Hadda, Taibi Ben Alqahtani, Alaa M. Ahmed, Saleh A. Dall’Acqua, Stefano Jamalis, Joazaizulfazli |
| author_facet | Bogoyavlenskiy, Andrey Alexyuk, Madina Alexyuk, Pavel Berezin, Vladimir Almalki, Faisal A. Hadda, Taibi Ben Alqahtani, Alaa M. Ahmed, Saleh A. Dall’Acqua, Stefano Jamalis, Joazaizulfazli |
| author_sort | Bogoyavlenskiy, Andrey |
| collection | ePrints |
| 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. |
| first_indexed | 2024-09-23T23:59:51Z |
| format | Article |
| id | utm.eprints-105856 |
| institution | Universiti Teknologi Malaysia - ePrints |
| language | English |
| last_indexed | 2024-09-23T23:59:51Z |
| publishDate | 2023 |
| publisher | MDPI |
| record_format | dspace |
| spelling | utm.eprints-1058562024-05-26T08:49:41Z http://eprints.utm.my/105856/ 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. Hadda, Taibi Ben Alqahtani, Alaa M. Ahmed, Saleh A. Dall’Acqua, Stefano Jamalis, Joazaizulfazli QD Chemistry 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 2023-05 Article PeerReviewed application/pdf en http://eprints.utm.my/105856/1/JoazaizulfazliJamalis2023_ComputerAnalysisoftheInhibitionofACE2.pdf Bogoyavlenskiy, Andrey and Alexyuk, Madina and Alexyuk, Pavel and Berezin, Vladimir and Almalki, Faisal A. and Hadda, Taibi Ben and Alqahtani, Alaa M. and Ahmed, Saleh A. and Dall’Acqua, Stefano and Jamalis, Joazaizulfazli (2023) Computer analysis of the inhibition of ACE2 by flavonoids and identification of their potential antiviral pharmacophore site. Molecules, 28 (9). pp. 1-13. ISSN 1420-3049 http://dx.doi.org/10.3390/molecules28093766 DOI:10.3390/molecules28093766 |
| spellingShingle | QD Chemistry Bogoyavlenskiy, Andrey Alexyuk, Madina Alexyuk, Pavel Berezin, Vladimir Almalki, Faisal A. Hadda, Taibi Ben 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 | QD Chemistry |
| url | http://eprints.utm.my/105856/1/JoazaizulfazliJamalis2023_ComputerAnalysisoftheInhibitionofACE2.pdf |
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