Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening
Flavor and spice are largely consumed in food, cosmetics, and pharmaceutical industries. A novel coronavirus, recently named the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), was first identified in humans in Wuhan, China in 2019. This study is to examine whether flavor components ca...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Maximum Academic Press
2023-02-01
|
| Series: | Medicinal Plant Biology |
| Subjects: | |
| Online Access: | https://www.maxapress.com/article/doi/10.48130/MPB-2023-0010 |
| _version_ | 1797279298061598720 |
|---|---|
| author | Jiaojiao Zhang Xin Shen Yanpeng Li Yongming Yan Yan Wang Yongxian Cheng |
| author_facet | Jiaojiao Zhang Xin Shen Yanpeng Li Yongming Yan Yan Wang Yongxian Cheng |
| author_sort | Jiaojiao Zhang |
| collection | DOAJ |
| description | Flavor and spice are largely consumed in food, cosmetics, and pharmaceutical industries. A novel coronavirus, recently named the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), was first identified in humans in Wuhan, China in 2019. This study is to examine whether flavor components can prevent humans from SARS-CoV-2 infection. Given that the drugable antiviral target ACE2 receptor and viral main protease (Mpro) were reported, 169 compounds were screened against these two targets by using autodock vina. According to our docking screening, 10 antiviral components, including glycyrrhizic acid, theaflavin 3,3'-digallate, agnuside, fenflumizole, angelicide, sageone, oleanic acid, benzyl (3-fluoro-4-morpholine-4-yl phenyl) carbamate, glycerol ester of rosin, and endere S can directly bind to both host cell target ACE2 receptor and viral target Mpro, indicating their potential for SARS-CoV-2 treatment. In addition, experimental verification found that theaflavin 3,3'-digallate show significant inhibit Mpro/3CLpro activity. |
| first_indexed | 2024-03-07T16:23:15Z |
| format | Article |
| id | doaj.art-01b2c38f846e43e7b6241261f7caadc7 |
| institution | Directory Open Access Journal |
| issn | 2835-6969 |
| language | English |
| last_indexed | 2024-03-07T16:23:15Z |
| publishDate | 2023-02-01 |
| publisher | Maximum Academic Press |
| record_format | Article |
| series | Medicinal Plant Biology |
| spelling | doaj.art-01b2c38f846e43e7b6241261f7caadc72024-03-04T01:28:11ZengMaximum Academic PressMedicinal Plant Biology2835-69692023-02-01211410.48130/MPB-2023-0010MPB-2023-0010Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screeningJiaojiao Zhang0Xin Shen1Yanpeng Li2Yongming Yan3Yan Wang4Yongxian Cheng5Institute for Inheritance-Based Innovation of Chinese Medicine, School of Pharmaceutical Sciences, Shenzhen University Health Science Center, Shenzhen 518060, PR ChinaCenter for Translation Medicine Research and Development, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, PR ChinaInstitute for Inheritance-Based Innovation of Chinese Medicine, School of Pharmaceutical Sciences, Shenzhen University Health Science Center, Shenzhen 518060, PR ChinaInstitute for Inheritance-Based Innovation of Chinese Medicine, School of Pharmaceutical Sciences, Shenzhen University Health Science Center, Shenzhen 518060, PR ChinaCenter for Translation Medicine Research and Development, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, PR ChinaInstitute for Inheritance-Based Innovation of Chinese Medicine, School of Pharmaceutical Sciences, Shenzhen University Health Science Center, Shenzhen 518060, PR ChinaFlavor and spice are largely consumed in food, cosmetics, and pharmaceutical industries. A novel coronavirus, recently named the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), was first identified in humans in Wuhan, China in 2019. This study is to examine whether flavor components can prevent humans from SARS-CoV-2 infection. Given that the drugable antiviral target ACE2 receptor and viral main protease (Mpro) were reported, 169 compounds were screened against these two targets by using autodock vina. According to our docking screening, 10 antiviral components, including glycyrrhizic acid, theaflavin 3,3'-digallate, agnuside, fenflumizole, angelicide, sageone, oleanic acid, benzyl (3-fluoro-4-morpholine-4-yl phenyl) carbamate, glycerol ester of rosin, and endere S can directly bind to both host cell target ACE2 receptor and viral target Mpro, indicating their potential for SARS-CoV-2 treatment. In addition, experimental verification found that theaflavin 3,3'-digallate show significant inhibit Mpro/3CLpro activity.https://www.maxapress.com/article/doi/10.48130/MPB-2023-00102019-ncovnovel coronavirus pneumoniadockingace2viral main proteaseflavor |
| spellingShingle | Jiaojiao Zhang Xin Shen Yanpeng Li Yongming Yan Yan Wang Yongxian Cheng Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening Medicinal Plant Biology 2019-ncov novel coronavirus pneumonia docking ace2 viral main protease flavor |
| title | Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening |
| title_full | Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening |
| title_fullStr | Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening |
| title_full_unstemmed | Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening |
| title_short | Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening |
| title_sort | discovery of anti sars cov 2 agents from commercially available flavor via docking screening |
| topic | 2019-ncov novel coronavirus pneumonia docking ace2 viral main protease flavor |
| url | https://www.maxapress.com/article/doi/10.48130/MPB-2023-0010 |
| work_keys_str_mv | AT jiaojiaozhang discoveryofantisarscov2agentsfromcommerciallyavailableflavorviadockingscreening AT xinshen discoveryofantisarscov2agentsfromcommerciallyavailableflavorviadockingscreening AT yanpengli discoveryofantisarscov2agentsfromcommerciallyavailableflavorviadockingscreening AT yongmingyan discoveryofantisarscov2agentsfromcommerciallyavailableflavorviadockingscreening AT yanwang discoveryofantisarscov2agentsfromcommerciallyavailableflavorviadockingscreening AT yongxiancheng discoveryofantisarscov2agentsfromcommerciallyavailableflavorviadockingscreening |