In silico targeting of non-structural 4b protein from dengue virus 4 with spiropyrazolopyridone: study of molecular dynamics simulation, admet and virtual screening

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dc.contributor.authorWaqar Hussain
dc.contributor.authorIqra Qaddir
dc.contributor.authorSajid Mahmood
dc.contributor.authorNouman Rasool
dc.date.accessioned2019-08-28T10:44:52Z
dc.date.available2019-08-28T10:44:52Z
dc.date.issued2018
dc.description.abstractDengue fever is one of the most prevalent disease in tropical and sub-tropical regions of the world. According to the World Health Organisation (WHO), approximately 3.5 billion people have been affected with dengue fever. Four serotypes of dengue virus (DENV) i.e. DENV1, DENV2, DENV3 and DENV4 have up to 65% genetic variations among themselves. dengue virus 4 (DENV4) was first reported from Amazonas, Brazil and is spreading perilously due to lack of awareness of preventive measures, as it is the least targeted serotype. In this study, non-structural protein 4B of dengue virus 4 (DENV4NS4B) is computationally characterised and simulations are performed including solvation, energy minimizations and neutralisation for the refinement of predicted model of the protein. The spiropyrazolopyridone is considered as an effective drug against NS4B of DENV2, therefore, a total of 91 different analogues of spiropyrazolopyridone are used to analyse their inhibitory action against DENV4NS4B. These compounds are docked at the binding site with various binding affinities, representing their efficacy to block the binding pocket of the protein. Pharmacological and pharmacokinetic assessment performed on these inhibitors shows that these are suitable candidates to be used as a drug against the dengue fever. Among all these 91 compounds, Analogue-I and Analogue-II are analysed to be the most effective inhibitor having potential to be used as drugs against dengue virus.en_US
dc.identifier.citationHussain, W., Qaddir, I., Mahmood, S., & Rasool, N. (2018). In silico targeting of non-structural 4B protein from dengue virus 4 with spiropyrazolopyridone: study of molecular dynamics simulation, ADMET and virtual screening. VirusDisease, 29(2), 147-156.en_US
dc.identifier.urihttps://escholar.umt.edu.pk/handle/123456789/3769
dc.language.isoenen_US
dc.publisherVirusDiseaseen_US
dc.subjectDengue virus 4 Non-structural protein 4B DENV4-NS4B Molecular dynamics simulation Spiropyrazolopyridone ADMET Virtual screeningen_US
dc.titleIn silico targeting of non-structural 4b protein from dengue virus 4 with spiropyrazolopyridone: study of molecular dynamics simulation, admet and virtual screeningen_US
dc.typeArticleen_US
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