Journal: | Brazilian Journal of Pharmaceutical Sciences |
Database: | PERIÓDICA |
System number: | 000451316 |
ISSN: | 1984-8250 |
Authors: | Qaddir, Iqra1 Majeed, Arshia2 Hussain, Waqar3 Mahmood, Sajid4 Rasool, Nouman5 |
Institutions: | 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 |
Year: | 2020 |
Volumen: | 56 |
Country: | Brasil |
Language: | Inglés |
Document type: | Artículo |
Approach: | Experimental, aplicado |
English abstract | 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 |
Disciplines: | Química |
Keyword: | 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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