Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site
Bogoyavlenskiy A. Alexyuk M. Alexyuk P. Berezin V. Almalki F.A. Ben Hadda T. Alqahtani A.M. Ahmed S.A. Dall’Acqua S. Jamalis J.
May 2023MDPI
Molecules
2023#28Issue 9
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.
docking , flavonoids , inhibition of the ACE2 protein , plant compounds , POM (Petra/Osiris/Molinspiration) analyses
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Research and Production Center for Microbiology and Virology, Almaty, 050010, Kazakhstan
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, 21955, Saudi Arabia
Laboratory of Applied Chemistry & Environment, Faculty of Sciences, Mohammed Premier University, MB 524, Oujda, 60000, Morocco
Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, 21955, Saudi Arabia
Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Via Marzolo 5, Padova, 35121, Italy
Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, UTM, Johor, Johor Bahru, 81310, Malaysia
Research and Production Center for Microbiology and Virology
Department of Pharmaceutical Chemistry
Laboratory of Applied Chemistry & Environment
Department of Chemistry
Department of Pharmaceutical and Pharmacological Sciences
Department of Chemistry
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