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
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Official URL: http://dx.doi.org/10.3390/molecules28093766
Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | docking, flavonoids, inhibition of the ACE2 protein, plant compounds, POM (Petra/Osiris/Molinspiration) analyses |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Science |
| ID Code: | 105856 |
| Deposited By: | Yanti Mohd Shah |
| Deposited On: | 26 May 2024 08:49 |
| Last Modified: | 26 May 2024 08:49 |
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