Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics
Since the emergence of the SARS-CoV-2 pandemic in 2019, it has remained a significant global threat, especially with the newly evolved variants. Despite the presence of different COVID-19 vaccines, the discovery of proper antiviral therapeutics is an urgent necessity. Nature is considered as a histo...
| Main Authors: | , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-05-01
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| Series: | Antibiotics |
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| Online Access: | https://www.mdpi.com/2079-6382/10/5/542 |
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| author | Hani A. Alhadrami Ahmed M. Sayed Hossam M. Hassan Khayrya A. Youssif Yasser Gaber Yassmin Moatasim Omnia Kutkat Ahmed Mostafa Mohamed Ahmed Ali Mostafa E. Rateb Usama Ramadan Abdelmohsen Noha M. Gamaleldin |
| author_facet | Hani A. Alhadrami Ahmed M. Sayed Hossam M. Hassan Khayrya A. Youssif Yasser Gaber Yassmin Moatasim Omnia Kutkat Ahmed Mostafa Mohamed Ahmed Ali Mostafa E. Rateb Usama Ramadan Abdelmohsen Noha M. Gamaleldin |
| author_sort | Hani A. Alhadrami |
| collection | DOAJ |
| description | Since the emergence of the SARS-CoV-2 pandemic in 2019, it has remained a significant global threat, especially with the newly evolved variants. Despite the presence of different COVID-19 vaccines, the discovery of proper antiviral therapeutics is an urgent necessity. Nature is considered as a historical trove for drug discovery, especially in global crises. During our efforts to discover potential anti-SARS CoV-2 natural therapeutics, screening our in-house natural products and plant crude extracts library led to the identification of <i>C. benedictus</i> extract as a promising candidate. To find out the main chemical constituents responsible for the extract’s antiviral activity, we utilized recently reported SARS CoV-2 structural information in comprehensive in silico investigations (e.g., ensemble docking and physics-based molecular modeling). As a result, we constructed protein–protein and protein–compound interaction networks that suggest cnicin as the most promising anti-SARS CoV-2 hit that might inhibit viral multi-targets. The subsequent in vitro validation confirmed that cnicin could impede the viral replication of SARS CoV-2 in a dose-dependent manner, with an IC<sub>50</sub> value of 1.18 µg/mL. Furthermore, drug-like property calculations strongly recommended cnicin for further in vivo and clinical experiments. The present investigation highlighted natural products as crucial and readily available sources for developing antiviral therapeutics. Additionally, it revealed the key contributions of bioinformatics and computer-aided modeling tools in accelerating the discovery rate of potential therapeutics, particularly in emergency times like the current COVID-19 pandemic. |
| first_indexed | 2024-03-10T11:38:08Z |
| format | Article |
| id | doaj.art-0691ab01a70645429daecfd1dab7c429 |
| institution | Directory Open Access Journal |
| issn | 2079-6382 |
| language | English |
| last_indexed | 2024-03-10T11:38:08Z |
| publishDate | 2021-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Antibiotics |
| spelling | doaj.art-0691ab01a70645429daecfd1dab7c4292023-11-21T18:39:17ZengMDPI AGAntibiotics2079-63822021-05-0110554210.3390/antibiotics10050542Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 TherapeuticsHani A. Alhadrami0Ahmed M. Sayed1Hossam M. Hassan2Khayrya A. Youssif3Yasser Gaber4Yassmin Moatasim5Omnia Kutkat6Ahmed Mostafa7Mohamed Ahmed Ali8Mostafa E. Rateb9Usama Ramadan Abdelmohsen10Noha M. Gamaleldin11Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, King Abdulaziz University, P.O. BOX 80402, Jeddah 21589, Saudi ArabiaDepartment of Pharmacognosy, Faculty of Pharmacy, Nahda University, Beni-Suef 62513, EgyptDepartment of Pharmacognosy, Faculty of Pharmacy, Nahda University, Beni-Suef 62513, EgyptDepartment of Pharmacognosy, Faculty of Pharmacy, Modern University for Technology and Information, Cairo 11865, EgyptDepartment of Microbiology and Immunology, Faculty of Pharmacy, Beni-Suef University, Beni-Suef 62511, EgyptCenter of Scientific Excellence for Influenza Virus, Environmental Research Division, National Research Centre, Giza 12622, EgyptCenter of Scientific Excellence for Influenza Virus, Environmental Research Division, National Research Centre, Giza 12622, EgyptCenter of Scientific Excellence for Influenza Virus, Environmental Research Division, National Research Centre, Giza 12622, EgyptCenter of Scientific Excellence for Influenza Virus, Environmental Research Division, National Research Centre, Giza 12622, EgyptSchool of Computing, Engineering & Physical Sciences, University of the West of Scotland, Paisley PA1 2BE, UKDepartment of Pharmacognosy, Faculty of Pharmacy, Deraya University, New Minia 61111, EgyptDepartment of Microbiology, Faculty of Pharmacy, The British University in Egypt (BUE), Cairo 11837, EgyptSince the emergence of the SARS-CoV-2 pandemic in 2019, it has remained a significant global threat, especially with the newly evolved variants. Despite the presence of different COVID-19 vaccines, the discovery of proper antiviral therapeutics is an urgent necessity. Nature is considered as a historical trove for drug discovery, especially in global crises. During our efforts to discover potential anti-SARS CoV-2 natural therapeutics, screening our in-house natural products and plant crude extracts library led to the identification of <i>C. benedictus</i> extract as a promising candidate. To find out the main chemical constituents responsible for the extract’s antiviral activity, we utilized recently reported SARS CoV-2 structural information in comprehensive in silico investigations (e.g., ensemble docking and physics-based molecular modeling). As a result, we constructed protein–protein and protein–compound interaction networks that suggest cnicin as the most promising anti-SARS CoV-2 hit that might inhibit viral multi-targets. The subsequent in vitro validation confirmed that cnicin could impede the viral replication of SARS CoV-2 in a dose-dependent manner, with an IC<sub>50</sub> value of 1.18 µg/mL. Furthermore, drug-like property calculations strongly recommended cnicin for further in vivo and clinical experiments. The present investigation highlighted natural products as crucial and readily available sources for developing antiviral therapeutics. Additionally, it revealed the key contributions of bioinformatics and computer-aided modeling tools in accelerating the discovery rate of potential therapeutics, particularly in emergency times like the current COVID-19 pandemic.https://www.mdpi.com/2079-6382/10/5/542blessed thistlecnicinbioinformaticsin silicoSARS CoV-2MERS CoV |
| spellingShingle | Hani A. Alhadrami Ahmed M. Sayed Hossam M. Hassan Khayrya A. Youssif Yasser Gaber Yassmin Moatasim Omnia Kutkat Ahmed Mostafa Mohamed Ahmed Ali Mostafa E. Rateb Usama Ramadan Abdelmohsen Noha M. Gamaleldin Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics Antibiotics blessed thistle cnicin bioinformatics in silico SARS CoV-2 MERS CoV |
| title | Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics |
| title_full | Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics |
| title_fullStr | Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics |
| title_full_unstemmed | Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics |
| title_short | Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics |
| title_sort | cnicin as an anti sars cov 2 an integrated in silico and in vitro approach for the rapid identification of potential covid 19 therapeutics |
| topic | blessed thistle cnicin bioinformatics in silico SARS CoV-2 MERS CoV |
| url | https://www.mdpi.com/2079-6382/10/5/542 |
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