Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular d...
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| author | Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin |
| author_facet | Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin |
| author_sort | Huq, A.K.M. Moyeenul |
| collection | UMP |
| description | Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular docking was performed for 39 natural products having potent anti-SARS-CoV activity. Five natural products showed high binding interaction with the viral main protease for the SARS-CoV-2 virus, where 3β,12-diacetoxyabieta-6,8,11,13 tetraene showed stable binding in MD simulation until 100 ns. Both 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A targeted 11 common genes that are related to COVID-19 and interact with each other. Gene ontology development analysis further showed that all these 11 genes are attached to various biological processes. The KEGG pathway analysis also showed that the proteins that are targeted by 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A are associated with multiple pathways related to COVID-19 infection. Furthermore, the ADMET and MDS studies reveals 3β,12-diacetoxyabieta-6,8,11,13 as the best-suited compound for oral drug delivery. |
| first_indexed | 2024-09-25T03:50:54Z |
| format | Article |
| id | UMPir41746 |
| institution | Universiti Malaysia Pahang |
| language | English English |
| last_indexed | 2024-09-25T03:50:54Z |
| publishDate | 2023 |
| publisher | Taylor & Francis |
| record_format | dspace |
| spelling | UMPir417462024-07-01T03:09:32Z http://umpir.ump.edu.my/id/eprint/41746/ Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin HD Industries. Land use. Labor RA Public aspects of medicine Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular docking was performed for 39 natural products having potent anti-SARS-CoV activity. Five natural products showed high binding interaction with the viral main protease for the SARS-CoV-2 virus, where 3β,12-diacetoxyabieta-6,8,11,13 tetraene showed stable binding in MD simulation until 100 ns. Both 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A targeted 11 common genes that are related to COVID-19 and interact with each other. Gene ontology development analysis further showed that all these 11 genes are attached to various biological processes. The KEGG pathway analysis also showed that the proteins that are targeted by 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A are associated with multiple pathways related to COVID-19 infection. Furthermore, the ADMET and MDS studies reveals 3β,12-diacetoxyabieta-6,8,11,13 as the best-suited compound for oral drug delivery. Taylor & Francis 2023 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/41746/1/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus.pdf pdf en http://umpir.ump.edu.my/id/eprint/41746/2/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus%20and%20its%20infection%20related%20pathways%20by%20MD%20simula.pdf Huq, A.K.M. Moyeenul and Roney, Miah and Syahrul, Imran and Khan, Shafi Ullah and Uddin, Md. Nazim and Htar, Thet Thet and Baig, Atif Amin and Bhuiyan, Mohiuddin Ahmed and Zainul Amiruddin, Zakaria and Mohd Fadhlizil Fasihi, Mohd Aluwi and Saiful Nizam, Tajuddin (2023) Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology. Journal of Biomolecular Structure and Dynamics, 41 (23). pp. 13923-13936. ISSN 0739-1102. (Published) https://doi.org/10.1080/07391102.2023.2176926 10.1080/07391102.2023.2176926 |
| spellingShingle | HD Industries. Land use. Labor RA Public aspects of medicine Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology |
| title | Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology |
| title_full | Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology |
| title_fullStr | Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology |
| title_full_unstemmed | Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology |
| title_short | Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology |
| title_sort | virtual screening of bioactive anti sars cov natural products and identification of 3β 12 diacetoxyabieta 6 8 11 13 tetraene as a potential inhibitor of sars cov 2 virus and its infection related pathways by md simulation and network pharmacology |
| topic | HD Industries. Land use. Labor RA Public aspects of medicine |
| url | http://umpir.ump.edu.my/id/eprint/41746/1/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus.pdf http://umpir.ump.edu.my/id/eprint/41746/2/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus%20and%20its%20infection%20related%20pathways%20by%20MD%20simula.pdf |
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