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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| Format: | Article |
| Language: | English |
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MDPI AG
2023-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/9/3766 |
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| author | Andrey Bogoyavlenskiy Madina Alexyuk Pavel Alexyuk Vladimir Berezin Faisal A. Almalki Taibi Ben Hadda Alaa M. Alqahtani Saleh A. Ahmed Stefano Dall’Acqua Joazaizulfazli Jamalis |
| author_facet | Andrey Bogoyavlenskiy Madina Alexyuk Pavel Alexyuk Vladimir Berezin Faisal A. Almalki Taibi Ben Hadda Alaa M. Alqahtani Saleh A. Ahmed Stefano Dall’Acqua Joazaizulfazli Jamalis |
| author_sort | Andrey Bogoyavlenskiy |
| collection | DOAJ |
| 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 | 2024-03-11T04:11:57Z |
| format | Article |
| id | doaj.art-308126064761434591987821ca23d587 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T04:11:57Z |
| publishDate | 2023-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-308126064761434591987821ca23d5872023-11-17T23:23:13ZengMDPI AGMolecules1420-30492023-04-01289376610.3390/molecules28093766Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore SiteAndrey Bogoyavlenskiy0Madina Alexyuk1Pavel Alexyuk2Vladimir Berezin3Faisal A. Almalki4Taibi Ben Hadda5Alaa M. Alqahtani6Saleh A. Ahmed7Stefano Dall’Acqua8Joazaizulfazli Jamalis9Research and Production Center for Microbiology and Virology, Almaty 050010, KazakhstanResearch and Production Center for Microbiology and Virology, Almaty 050010, KazakhstanResearch and Production Center for Microbiology and Virology, Almaty 050010, KazakhstanResearch and Production Center for Microbiology and Virology, Almaty 050010, KazakhstanDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi ArabiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi ArabiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi ArabiaDepartment of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah 21955, Saudi ArabiaDepartment of Pharmaceutical and Pharmacological Sciences, University of Padova, Via Marzolo 5, 35121 Padova, ItalyDepartment of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, UTM, Johor Bahru 81310, Johor, MalaysiaIn 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.https://www.mdpi.com/1420-3049/28/9/3766plant compoundsflavonoidsinhibition of the ACE2 proteindockingPOM (Petra/Osiris/Molinspiration) analyses |
| spellingShingle | Andrey Bogoyavlenskiy Madina Alexyuk Pavel Alexyuk Vladimir Berezin Faisal A. Almalki Taibi Ben Hadda Alaa M. Alqahtani Saleh A. Ahmed Stefano Dall’Acqua Joazaizulfazli Jamalis Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site Molecules plant compounds flavonoids inhibition of the ACE2 protein docking POM (Petra/Osiris/Molinspiration) analyses |
| 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 | plant compounds flavonoids inhibition of the ACE2 protein docking POM (Petra/Osiris/Molinspiration) analyses |
| url | https://www.mdpi.com/1420-3049/28/9/3766 |
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