The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking
Infectious diseases transmitted by vectors have claimed millions of lives. The mosquito Culex pipiens is a main vector species of Rift Valley Fever virus (RVFV) transmission. RVFV is an arbovirus that infects both people and animals. No effective vaccine or drugs are available for RVFV. Therefore, i...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-04-01
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| Series: | Saudi Journal of Biological Sciences |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1319562X23000566 |
| _version_ | 1797851321228853248 |
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| author | Nael Abutaha Fahd A. AL-Mekhlafi Mohamed A Wadaan Ahmed Moustafa Rady Almohannad A.A. Baabbad Mohammed S. Al-Khalifa |
| author_facet | Nael Abutaha Fahd A. AL-Mekhlafi Mohamed A Wadaan Ahmed Moustafa Rady Almohannad A.A. Baabbad Mohammed S. Al-Khalifa |
| author_sort | Nael Abutaha |
| collection | DOAJ |
| description | Infectious diseases transmitted by vectors have claimed millions of lives. The mosquito Culex pipiens is a main vector species of Rift Valley Fever virus (RVFV) transmission. RVFV is an arbovirus that infects both people and animals. No effective vaccine or drugs are available for RVFV. Therefore, it is vital to find effective therapies for this viral infection. Because of their critical roles in transmission and infection, acetylcholinesterase 1 (AChE1) of Cx. Pipiens and RVFV glycoproteins, and nucleocapsid proteins are appealing protein targets. To understand intermolecular interactions, computational screening was carried out using molecular docking. More than 50 compounds were tested against different target proteins in the current study. Anabsinthin (-11.1 kcal/mol), zapoterin (-9.4 kcal/mol), porrigenin A (-9.4 kcal/mol), and 3-Acetyl-11-keto-beta-boswellic acid (AKBA) (-9.4 kcal/mol) were the top hit compounds for Cx. Pipiens. Similarly, the top hit compounds for RVFV were zapoterin, porrigenin A, anabsinthin, and yamogenin. The toxicity of Rofficerone is predicted as fatal (Class II), whereas Yamogenin is safe (Class VI). Further investigations are needed to validate the selected promising candidates against Cx. pipiens and RVFV infection using in-vitro and in-vivo methods. |
| first_indexed | 2024-04-09T19:16:00Z |
| format | Article |
| id | doaj.art-b3bb0dcc0a7e4fe0abb81971127fa63f |
| institution | Directory Open Access Journal |
| issn | 1319-562X |
| language | English |
| last_indexed | 2024-04-09T19:16:00Z |
| publishDate | 2023-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Saudi Journal of Biological Sciences |
| spelling | doaj.art-b3bb0dcc0a7e4fe0abb81971127fa63f2023-04-06T06:10:27ZengElsevierSaudi Journal of Biological Sciences1319-562X2023-04-01304103611The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular dockingNael Abutaha0Fahd A. AL-Mekhlafi1Mohamed A Wadaan2Ahmed Moustafa Rady3Almohannad A.A. Baabbad4Mohammed S. Al-Khalifa5Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaCorresponding author at: Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.; Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaInfectious diseases transmitted by vectors have claimed millions of lives. The mosquito Culex pipiens is a main vector species of Rift Valley Fever virus (RVFV) transmission. RVFV is an arbovirus that infects both people and animals. No effective vaccine or drugs are available for RVFV. Therefore, it is vital to find effective therapies for this viral infection. Because of their critical roles in transmission and infection, acetylcholinesterase 1 (AChE1) of Cx. Pipiens and RVFV glycoproteins, and nucleocapsid proteins are appealing protein targets. To understand intermolecular interactions, computational screening was carried out using molecular docking. More than 50 compounds were tested against different target proteins in the current study. Anabsinthin (-11.1 kcal/mol), zapoterin (-9.4 kcal/mol), porrigenin A (-9.4 kcal/mol), and 3-Acetyl-11-keto-beta-boswellic acid (AKBA) (-9.4 kcal/mol) were the top hit compounds for Cx. Pipiens. Similarly, the top hit compounds for RVFV were zapoterin, porrigenin A, anabsinthin, and yamogenin. The toxicity of Rofficerone is predicted as fatal (Class II), whereas Yamogenin is safe (Class VI). Further investigations are needed to validate the selected promising candidates against Cx. pipiens and RVFV infection using in-vitro and in-vivo methods.http://www.sciencedirect.com/science/article/pii/S1319562X23000566Culex pipiensInsecticideIn silicoToxicity predictionsRVF virus |
| spellingShingle | Nael Abutaha Fahd A. AL-Mekhlafi Mohamed A Wadaan Ahmed Moustafa Rady Almohannad A.A. Baabbad Mohammed S. Al-Khalifa The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking Saudi Journal of Biological Sciences Culex pipiens Insecticide In silico Toxicity predictions RVF virus |
| title | The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking |
| title_full | The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking |
| title_fullStr | The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking |
| title_full_unstemmed | The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking |
| title_short | The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking |
| title_sort | molecular interplay of known phytochemicals as culex pipiens and rift valley fever virus inhibitors through molecular docking |
| topic | Culex pipiens Insecticide In silico Toxicity predictions RVF virus |
| url | http://www.sciencedirect.com/science/article/pii/S1319562X23000566 |
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