Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site-Reference-Cited by-同舟云学术

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

Published:2023-04-27 Issue:9 Volume:28 Page:3766
ISSN:1420-3049
Container-title:Molecules
language:en
Short-container-title:Molecules

Author:

Bogoyavlenskiy Andrey¹,Alexyuk Madina¹,Alexyuk Pavel¹^ORCID,Berezin Vladimir¹^ORCID,Almalki Faisal A.²,Ben Hadda Taibi²³^ORCID,Alqahtani Alaa M.²^ORCID,Ahmed Saleh A.⁴^ORCID,Dall’Acqua Stefano⁵^ORCID,Jamalis Joazaizulfazli⁶^ORCID

Affiliation:

1. Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan

2. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia

3. Laboratory of Applied Chemistry & Environment, Faculty of Sciences, Mohammed Premier University, MB 524, Oujda 60000, Morocco

4. Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah 21955, Saudi Arabia

5. Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Via Marzolo 5, 35121 Padova, Italy

6. Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, UTM, Johor Bahru 81310, Johor, Malaysia

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.

Funder

Ministry of Education and Science of the Republic of Kazakhstan

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

Link

https://www.mdpi.com/1420-3049/28/9/3766/pdf

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