Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations
Flavonoids from natural products are well-identified as potential antiviral agents in the treatment of SARS-CoV-2 (COVID-19) infection and related diseases. However, some major species of flavonoids from Chinese traditional folk medicine, such as of <i>Artemisia argyi</i> (<i>A. ar...
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| Format: | Article |
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MDPI AG
2022-07-01
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| Online Access: | https://www.mdpi.com/2073-4352/12/7/990 |
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| author | Yang Lu Bin Zhang Ning Wang Mengshan Li Ning Xi |
| author_facet | Yang Lu Bin Zhang Ning Wang Mengshan Li Ning Xi |
| author_sort | Yang Lu |
| collection | DOAJ |
| description | Flavonoids from natural products are well-identified as potential antiviral agents in the treatment of SARS-CoV-2 (COVID-19) infection and related diseases. However, some major species of flavonoids from Chinese traditional folk medicine, such as of <i>Artemisia argyi</i> (<i>A. argyi</i>), have not been evaluated yet. Here, we choose five major flavonoids obtained from <i>A. argyi</i>, namely, Jaceosidin (<b>1</b>), Eupatilin (<b>2</b>), Apigenin (<b>3</b>), Eupafolin (<b>4</b>), and 5,6-Dihydroxy-7,3′,4′-trimethoxyflavone (<b>5</b>), compared to the well-studied Baicalein (<b>6</b>), as potential inhibitors analogs for COVID-19 by computational modeling strategies. The frontier molecular orbitals (FMOs), chemical reactivity descriptors, and electrostatic surface potential (ESP) were performed by density functional theory (DFT) calculations. Additionally, these flavonoids were docked on the main protease (PDB: 6LU7) of SARS-CoV-2 to evaluate the binding affinities. Computational analysis predicted that all of these compounds show a high affinity and might serve as potential inhibitors to SARS-CoV-2, among which compound (<b>5</b>) exhibits the least binding energy (−155.226 kcal/mol). The high binding affinity could be enhanced by increasing the electron repulsion due to the valence shell electron pair repulsion model (VSEPR). Consequently, the major flavonoids in <i>Artemisia argyi</i> have a significant ability to reduce the deterioration of COVID-19 in the terms of DFT calculations and molecular docking. |
| first_indexed | 2024-03-09T03:32:23Z |
| format | Article |
| id | doaj.art-57c51ed8048c44feb1b32452326080a3 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T03:32:23Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-57c51ed8048c44feb1b32452326080a32023-12-03T14:52:45ZengMDPI AGCrystals2073-43522022-07-0112799010.3390/cryst12070990Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT CalculationsYang Lu0Bin Zhang1Ning Wang2Mengshan Li3Ning Xi4Institute of Drug Discovery Technology, Ningbo University, Ningbo 315211, ChinaLi Dak Sum Yip Yio Chin Kenneth Li Marine Biopharmaceutical Research Center, Department of Marine Pharmacy, College of Food and Pharmaceutical Sciences, Ningbo University, Ningbo 315800, ChinaInstitute of Drug Discovery Technology, Ningbo University, Ningbo 315211, ChinaCollege of Geriatric Education, Ningbo Open University, Ningbo 315211, ChinaInstitute of Drug Discovery Technology, Ningbo University, Ningbo 315211, ChinaFlavonoids from natural products are well-identified as potential antiviral agents in the treatment of SARS-CoV-2 (COVID-19) infection and related diseases. However, some major species of flavonoids from Chinese traditional folk medicine, such as of <i>Artemisia argyi</i> (<i>A. argyi</i>), have not been evaluated yet. Here, we choose five major flavonoids obtained from <i>A. argyi</i>, namely, Jaceosidin (<b>1</b>), Eupatilin (<b>2</b>), Apigenin (<b>3</b>), Eupafolin (<b>4</b>), and 5,6-Dihydroxy-7,3′,4′-trimethoxyflavone (<b>5</b>), compared to the well-studied Baicalein (<b>6</b>), as potential inhibitors analogs for COVID-19 by computational modeling strategies. The frontier molecular orbitals (FMOs), chemical reactivity descriptors, and electrostatic surface potential (ESP) were performed by density functional theory (DFT) calculations. Additionally, these flavonoids were docked on the main protease (PDB: 6LU7) of SARS-CoV-2 to evaluate the binding affinities. Computational analysis predicted that all of these compounds show a high affinity and might serve as potential inhibitors to SARS-CoV-2, among which compound (<b>5</b>) exhibits the least binding energy (−155.226 kcal/mol). The high binding affinity could be enhanced by increasing the electron repulsion due to the valence shell electron pair repulsion model (VSEPR). Consequently, the major flavonoids in <i>Artemisia argyi</i> have a significant ability to reduce the deterioration of COVID-19 in the terms of DFT calculations and molecular docking.https://www.mdpi.com/2073-4352/12/7/990<i>Artemisia argyi</i>flavonoidsCOVID-19DFT calculationsmolecular docking |
| spellingShingle | Yang Lu Bin Zhang Ning Wang Mengshan Li Ning Xi Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations Crystals <i>Artemisia argyi</i> flavonoids COVID-19 DFT calculations molecular docking |
| title | Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations |
| title_full | Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations |
| title_fullStr | Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations |
| title_full_unstemmed | Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations |
| title_short | Investigation of Major Flavonoids from <i>Artemisia argyi</i> as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations |
| title_sort | investigation of major flavonoids from i artemisia argyi i as a potential covid 19 drug molecular docking and dft calculations |
| topic | <i>Artemisia argyi</i> flavonoids COVID-19 DFT calculations molecular docking |
| url | https://www.mdpi.com/2073-4352/12/7/990 |
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