Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2
Coronavirus disease 2019 (COVID-19) was caused by a new coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). SARS-CoV-2 utilizes human angiotensin converting enzyme 2 (hACE2) as the cellular receptor of its spike glycoprotein (SP) to gain entry into cells. Consequently, we focu...
| Main Authors: | , , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-08-01
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| Series: | Frontiers in Pharmacology |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphar.2022.940628/full |
| _version_ | 1811314508338036736 |
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| author | Xi Chen Ziyuan Wang Jing Wang Yifan Yao Qian Wang Jiahao Huang Xianping Xiang Yifan Zhou Yintong Xue Yan Li Xiang Gao Lijun Wang Ming Chu Yuedan Wang |
| author_facet | Xi Chen Ziyuan Wang Jing Wang Yifan Yao Qian Wang Jiahao Huang Xianping Xiang Yifan Zhou Yintong Xue Yan Li Xiang Gao Lijun Wang Ming Chu Yuedan Wang |
| author_sort | Xi Chen |
| collection | DOAJ |
| description | Coronavirus disease 2019 (COVID-19) was caused by a new coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). SARS-CoV-2 utilizes human angiotensin converting enzyme 2 (hACE2) as the cellular receptor of its spike glycoprotein (SP) to gain entry into cells. Consequently, we focused on the potential of repurposing clinically available drugs to block the binding of SARS-CoV-2 to hACE2 by utilizing a novel artificial-intelligence drug screening approach. Based on the structure of S-RBD and hACE2, the pharmacophore of SARS-CoV-2-receptor-binding-domain (S-RBD) -hACE2 interface was generated and used to screen a library of FDA-approved drugs. A total of 20 drugs were retrieved as S-RBD-hACE2 inhibitors, of which 16 drugs were identified to bind to S-RBD or hACE2. Notably, tannic acid was validated to interfere with the binding of S-RBD to hACE2, thereby inhibited pseudotyped SARS-CoV-2 entry. Experiments involving competitive inhibition revealed that tannic acid competes with S-RBD and hACE2, whereas molecular docking proved that tannic acid interacts with the essential residues of S-RBD and hACE2. Based on the known antiviral activity and our findings, tannic acid might serve as a promising candidate for preventing and treating SARS-CoV-2 infection. |
| first_indexed | 2024-04-13T11:13:58Z |
| format | Article |
| id | doaj.art-072432ed2e6c41b4a9c953346c44c332 |
| institution | Directory Open Access Journal |
| issn | 1663-9812 |
| language | English |
| last_indexed | 2024-04-13T11:13:58Z |
| publishDate | 2022-08-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Pharmacology |
| spelling | doaj.art-072432ed2e6c41b4a9c953346c44c3322022-12-22T02:49:02ZengFrontiers Media S.A.Frontiers in Pharmacology1663-98122022-08-011310.3389/fphar.2022.940628940628Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2Xi Chen0Ziyuan Wang1Jing Wang2Yifan Yao3Qian Wang4Jiahao Huang5Xianping Xiang6Yifan Zhou7Yintong Xue8Yan Li9Xiang Gao10Lijun Wang11Ming Chu12Yuedan Wang13Department of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaState Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaState Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaPeking University Science Park, Taizhou, ChinaPeking University Science Park, Taizhou, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaDepartment of Immunology, School of Basic Medical Sciences, Peking University. NHC Key Laboratory of Medical Immunology, Peking University, Beijing, ChinaCoronavirus disease 2019 (COVID-19) was caused by a new coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). SARS-CoV-2 utilizes human angiotensin converting enzyme 2 (hACE2) as the cellular receptor of its spike glycoprotein (SP) to gain entry into cells. Consequently, we focused on the potential of repurposing clinically available drugs to block the binding of SARS-CoV-2 to hACE2 by utilizing a novel artificial-intelligence drug screening approach. Based on the structure of S-RBD and hACE2, the pharmacophore of SARS-CoV-2-receptor-binding-domain (S-RBD) -hACE2 interface was generated and used to screen a library of FDA-approved drugs. A total of 20 drugs were retrieved as S-RBD-hACE2 inhibitors, of which 16 drugs were identified to bind to S-RBD or hACE2. Notably, tannic acid was validated to interfere with the binding of S-RBD to hACE2, thereby inhibited pseudotyped SARS-CoV-2 entry. Experiments involving competitive inhibition revealed that tannic acid competes with S-RBD and hACE2, whereas molecular docking proved that tannic acid interacts with the essential residues of S-RBD and hACE2. Based on the known antiviral activity and our findings, tannic acid might serve as a promising candidate for preventing and treating SARS-CoV-2 infection.https://www.frontiersin.org/articles/10.3389/fphar.2022.940628/fullCOVID-19SARS-cov-2spike proteinSARS-cov-2-RBDhACE2tannic acid |
| spellingShingle | Xi Chen Ziyuan Wang Jing Wang Yifan Yao Qian Wang Jiahao Huang Xianping Xiang Yifan Zhou Yintong Xue Yan Li Xiang Gao Lijun Wang Ming Chu Yuedan Wang Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2 Frontiers in Pharmacology COVID-19 SARS-cov-2 spike protein SARS-cov-2-RBD hACE2 tannic acid |
| title | Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2 |
| title_full | Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2 |
| title_fullStr | Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2 |
| title_full_unstemmed | Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2 |
| title_short | Role of tannic acid against SARS-cov-2 cell entry by targeting the interface region between S-protein-RBD and human ACE2 |
| title_sort | role of tannic acid against sars cov 2 cell entry by targeting the interface region between s protein rbd and human ace2 |
| topic | COVID-19 SARS-cov-2 spike protein SARS-cov-2-RBD hACE2 tannic acid |
| url | https://www.frontiersin.org/articles/10.3389/fphar.2022.940628/full |
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