An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4
Título del documento: An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4
Revista: Brazilian Journal of Pharmaceutical Sciences
Base de datos: PERIÓDICA
Número de sistema: 000451316
ISSN: 1984-8250
Autores: 1
2
3
4
5
Instituciones: 1University of Management and Technology, Department of Chemistry, Lahore, Punjab. Pakistán
2Medicare Health Services, Lahore, Punjab. Pakistán
3University of the Punjab, Punjab University College of Information Technology, Lahore, Punjab. Pakistán
4Center for Professional Studies, Lahore, Punjab. Pakistán
5University of Management and Technology, Department of Informatics and Systems, Lahore, Punjab. Pakistán
Año:
Volumen: 56
País: Brasil
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Experimental, aplicado
Resumen en inglés Dengue fever has emerged as a big threat to human health since the last decade owing to high morbidity with considerable mortalities. The proposed study aims at the in silico investigation of the inhibitory action against DENV4-NS1 of phytochemicals from two local medicinal plants of Pakistan. Non-Structural Protein 1 of Dengue Virus 4 (DENV4-NS1) is known to be involved in the replication and maturation of viron in the host cells. A total of 129 phytochemicals (50 from Tanacetum parthenium and 79 from Silybum marianum) were selected for this study. The tertiary structure of DENV4-NS1 was predicted based on homology modelling using Modeller 9.18 and the structural stability was evaluated using molecular dynamics simulations. Absorption, distribution, metabolism, excretion and toxicity (ADMET) along with the drug-likeness was also predicted for these phytochemicals using SwissADME and PreADMET servers. The results of ADMET and drug-likeness predictions exhibited that 54 phytochemicals i.e. 25 from Tanacetum parthenium and 29 from Silybum marianum showed effective druglikeness. These phytochemicals were docked against DENV4-NS1 using AutoDock Vina and 18 most suitable phytochemicals with binding affinities ≤ -6.0 kcal/mol were selected as potential inhibitors for DENV4-NS1. Proposed study also exploits the novel inhibitory action of Jaceidin, Centaureidin, Artecanin, Secotanaparthenolide, Artematin, Schizolaenone B, Isopomiferin, 6, 8-Diprenyleriodictyol, and Anthraxin against dengue virus. It is concluded that the screened 18 phytochemicals have strong inhibition potential against Dengue Virus 4
Disciplinas: Química
Palabras clave: Farmacología,
Virus del dengue,
Inhibidores virales,
Metabolitos secundarios,
Acoplamiento molecular,
Simulaciones de dinámica molecular
Keyword: Pharmacology,
Dengue virus,
Viral inhibitors,
Secondary metabolites,
Molecular docking,
Molecular dynamics simulations
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