Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening
Dengue fever is an emerging public health concern, with several million viral infections occur annually, for which no effective therapy currently exist. Non-structural protein 3 (NS-3) Helicase encoded by the dengue virus (DENV) is considered as a potential drug target to design new and effective dr...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2017-10-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | http://journal.frontiersin.org/article/10.3389/fchem.2017.00088/full |
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| author | Sobia A. Halim Shanza Khan Ajmal Khan Ajmal Khan Abdul Wadood Fazal Mabood Javid Hussain Ahmed Al-Harrasi |
| author_facet | Sobia A. Halim Shanza Khan Ajmal Khan Ajmal Khan Abdul Wadood Fazal Mabood Javid Hussain Ahmed Al-Harrasi |
| author_sort | Sobia A. Halim |
| collection | DOAJ |
| description | Dengue fever is an emerging public health concern, with several million viral infections occur annually, for which no effective therapy currently exist. Non-structural protein 3 (NS-3) Helicase encoded by the dengue virus (DENV) is considered as a potential drug target to design new and effective drugs against dengue. Helicase is involved in unwinding of dengue RNA. This study was conducted to design new NS-3 Helicase inhibitor by in silico ligand- and structure based approaches. Initially ligand-based pharmacophore model was generated that was used to screen a set of 1201474 compounds collected from ZINC Database. The compounds matched with the pharmacophore model were docked into the active site of NS-3 helicase. Based on docking scores and binding interactions, 25 compounds are suggested to be potential inhibitors of NS3 Helicase. The pharmacokinetic properties of these hits were predicted. The selected hits revealed acceptable ADMET properties. This study identified potential inhibitors of NS-3 Helicase in silico, and can be helpful in the treatment of Dengue. |
| first_indexed | 2024-04-13T07:06:58Z |
| format | Article |
| id | doaj.art-9e67272974994b33b3e75430cce61466 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-13T07:06:58Z |
| publishDate | 2017-10-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-9e67272974994b33b3e75430cce614662022-12-22T02:56:58ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462017-10-01510.3389/fchem.2017.00088294746Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual ScreeningSobia A. Halim0Shanza Khan1Ajmal Khan2Ajmal Khan3Abdul Wadood4Fazal Mabood5Javid Hussain6Ahmed Al-Harrasi7Department of Biochemistry, Kinnaird College for Women, Lahore, PakistanDepartment of Biochemistry, Kinnaird College for Women, Lahore, PakistanDepartment of Chemistry, COMSATS Institute of Information Technology, Abbottabad, PakistanUoN Chair of Oman Medicinal Plants and Marine Products, University of Nizwa, Nizwa, OmanDepartment of Biochemistry, Shankar Campus, Abdul Wali Khan University Mardan, Mardan, PakistanDepartment of Biological Sciences and Chemistry, College of Arts and Sciences, University of Nizwa, Nizwa, OmanDepartment of Biological Sciences and Chemistry, College of Arts and Sciences, University of Nizwa, Nizwa, OmanUoN Chair of Oman Medicinal Plants and Marine Products, University of Nizwa, Nizwa, OmanDengue fever is an emerging public health concern, with several million viral infections occur annually, for which no effective therapy currently exist. Non-structural protein 3 (NS-3) Helicase encoded by the dengue virus (DENV) is considered as a potential drug target to design new and effective drugs against dengue. Helicase is involved in unwinding of dengue RNA. This study was conducted to design new NS-3 Helicase inhibitor by in silico ligand- and structure based approaches. Initially ligand-based pharmacophore model was generated that was used to screen a set of 1201474 compounds collected from ZINC Database. The compounds matched with the pharmacophore model were docked into the active site of NS-3 helicase. Based on docking scores and binding interactions, 25 compounds are suggested to be potential inhibitors of NS3 Helicase. The pharmacokinetic properties of these hits were predicted. The selected hits revealed acceptable ADMET properties. This study identified potential inhibitors of NS-3 Helicase in silico, and can be helpful in the treatment of Dengue.http://journal.frontiersin.org/article/10.3389/fchem.2017.00088/fulldengue virus non-structural protein-3 Helicasevirtual screeningpharmacophore modelingmolecular dockingADMETFRED |
| spellingShingle | Sobia A. Halim Shanza Khan Ajmal Khan Ajmal Khan Abdul Wadood Fazal Mabood Javid Hussain Ahmed Al-Harrasi Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening Frontiers in Chemistry dengue virus non-structural protein-3 Helicase virtual screening pharmacophore modeling molecular docking ADMET FRED |
| title | Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening |
| title_full | Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening |
| title_fullStr | Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening |
| title_full_unstemmed | Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening |
| title_short | Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening |
| title_sort | targeting dengue virus ns 3 helicase by ligand based pharmacophore modeling and structure based virtual screening |
| topic | dengue virus non-structural protein-3 Helicase virtual screening pharmacophore modeling molecular docking ADMET FRED |
| url | http://journal.frontiersin.org/article/10.3389/fchem.2017.00088/full |
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