| dc.creator | Rasul, Hezha O. | |
| dc.creator | Sidiq, Karzan R. | |
| dc.creator | Hassan, Diyar A. | |
| dc.creator | Salgado Morán, Guillermo | |
| dc.creator | Mendoza-Huizar, Luis Humberto | |
| dc.creator | Belhassan, Assia | |
| dc.creator | Candia, Lorena Gerli | |
| dc.creator | Cardona Villada, Wilson | |
| dc.creator | Setzer, William N. | |
| dc.date | 2024-10-06 | |
| dc.date.accessioned | 2024-11-19T14:36:03Z | |
| dc.date.available | 2024-11-19T14:36:03Z | |
| dc.identifier | http://www.jcchems.com/index.php/JCCHEMS/article/view/2672 | |
| dc.identifier.uri | https://revistaschilenas.uchile.cl/handle/2250/246298 | |
| dc.description | Dengue is a virus-borne disease that causes fever, headaches, nausea, muscle pain, and other symptoms. The majority of cases are mild, but there are severe forms of Dengue fever like hemorrhagic fever and Dengue shock syndrome, which can be life-threatening. Severe cases may cause breathing difficulties, excessive bleeding, abdominal pain, vomiting, fluid build-up, and extreme fatigue. This highlights the need for widespread knowledge and health care interventions in areas where Dengue is prevalent. . The objective of this work was to use virtual screening to explore how coumarin derivatives bind to Dengue virus protein targets and their affinities to ligands and receptors. Molegro Virtual Docker allowed for structure based virtual screening by taking advantage of the importance of protein like interactions in drug development. The docking studies provide a basis to understand the early stages of ligand-receptor interactions and guide further research. In order to further investigate the complex atomic-level behaviours of proteins and biomolecules in the fields of molecular biology and drug discovery, we performed estimations using molecular dynamics simulations (MD) and MM-GBSA calculations. The evaluation encompassed the examination of antiviral activity, drug-likeness, ADMET features, and quantum chemistry techniques of selected compounds. This comprehensive analysis aimed to explore the molecular interactions between coumarin derivatives and Dengue virus protein targets from multiple perspectives. The findings indicate that (S)-6-hydroxy-7-(5-hydroxy-3,7-dimethyl-2,6-octadienyloxy)coumarin demonstrates the greatest binding affinity among the chemicals that were examined. It is then followed by 6-hydroxy-7-(7-hydroxy-3,7-dimethyl-2,5-octadienyloxy)coumarin, wedelolactone, and medicagol. These findings have the potential to enhance the progress of creating new antiviral drugs that are more effective in treating Dengue virus infections, by utilising various artificial intelligence methods.
| en-US |
| dc.format | application/pdf | |
| dc.language | eng | |
| dc.publisher | Sociedad Chilena de Química | en-US |
| dc.relation | http://www.jcchems.com/index.php/JCCHEMS/article/view/2672/640 | |
| dc.rights | Copyright (c) 2024 SChQ | en-US |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/4.0 | en-US |
| dc.source | Journal of the Chilean Chemical Society; Vol 69 No 1 (2024): JCChemS; 6025-6037 | en-US |
| dc.source | 0717-9707 | |
| dc.source | 0717-9324 | |
| dc.subject | Dengue Virus, Envelope Glycoprotein, Molecular Docking, ADMET, Molecular Dynamic | en-US |
| dc.title | Unveiling Molecular Interactions: Coumarin Derivatives and Dengue Virus Protein Targets | en-US |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion | |
