Title |
Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening
|
---|---|
Published in |
Frontiers in Chemistry, October 2017
|
DOI | 10.3389/fchem.2017.00088 |
Pubmed ID | |
Authors |
Sobia A. Halim, Shanza Khan, Ajmal Khan, Abdul Wadood, Fazal Mabood, Javid Hussain, Ahmed Al-Harrasi |
Abstract |
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. |
X Demographics
As of 1 July 2024, you may notice a temporary increase in the numbers of X profiles with Unknown location. Click here to learn more.
Geographical breakdown
Country | Count | As % |
---|---|---|
Turkey | 1 | 50% |
Unknown | 1 | 50% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Members of the public | 1 | 50% |
Scientists | 1 | 50% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 57 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Master | 7 | 12% |
Student > Ph. D. Student | 7 | 12% |
Researcher | 6 | 11% |
Student > Bachelor | 5 | 9% |
Student > Doctoral Student | 2 | 4% |
Other | 5 | 9% |
Unknown | 25 | 44% |
Readers by discipline | Count | As % |
---|---|---|
Biochemistry, Genetics and Molecular Biology | 11 | 19% |
Chemistry | 5 | 9% |
Pharmacology, Toxicology and Pharmaceutical Science | 3 | 5% |
Immunology and Microbiology | 2 | 4% |
Agricultural and Biological Sciences | 2 | 4% |
Other | 6 | 11% |
Unknown | 28 | 49% |