An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Pharmaceutical Sciences |
Texto Completo: | https://www.revistas.usp.br/bjps/article/view/182427 |
Resumo: | 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. |
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oai:revistas.usp.br:article/182427 |
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Brazilian Journal of Pharmaceutical Sciences |
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An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4DENV4-NS1PhytochemicalsMolecular DockingMolecular Dynamics SimulationsDruglikenessDengue 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.Universidade de São Paulo. Faculdade de Ciências Farmacêuticas2020-12-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://www.revistas.usp.br/bjps/article/view/18242710.1590/s2175-97902020000117420Brazilian Journal of Pharmaceutical Sciences; Vol. 56 (2020); e17420Brazilian Journal of Pharmaceutical Sciences; v. 56 (2020); e17420Brazilian Journal of Pharmaceutical Sciences; Vol. 56 (2020); e174202175-97901984-8250reponame:Brazilian Journal of Pharmaceutical Sciencesinstname:Universidade de São Paulo (USP)instacron:USPenghttps://www.revistas.usp.br/bjps/article/view/182427/169257Copyright (c) 2020 Brazilian Journal of Pharmaceutical Scienceshttp://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessQaddir, Iqra Majeed, Arshia Hussain, Waqar Mahmood, Sajid Rasool, Nouman 2021-06-12T19:46:54Zoai:revistas.usp.br:article/182427Revistahttps://www.revistas.usp.br/bjps/indexPUBhttps://old.scielo.br/oai/scielo-oai.phpbjps@usp.br||elizabeth.igne@gmail.com2175-97901984-8250opendoar:2021-06-12T19:46:54Brazilian Journal of Pharmaceutical Sciences - Universidade de São Paulo (USP)false |
dc.title.none.fl_str_mv |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 |
title |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 |
spellingShingle |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 Qaddir, Iqra DENV4-NS1 Phytochemicals Molecular Docking Molecular Dynamics Simulations Druglikeness |
title_short |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 |
title_full |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 |
title_fullStr |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 |
title_full_unstemmed |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 |
title_sort |
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 |
author |
Qaddir, Iqra |
author_facet |
Qaddir, Iqra Majeed, Arshia Hussain, Waqar Mahmood, Sajid Rasool, Nouman |
author_role |
author |
author2 |
Majeed, Arshia Hussain, Waqar Mahmood, Sajid Rasool, Nouman |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Qaddir, Iqra Majeed, Arshia Hussain, Waqar Mahmood, Sajid Rasool, Nouman |
dc.subject.por.fl_str_mv |
DENV4-NS1 Phytochemicals Molecular Docking Molecular Dynamics Simulations Druglikeness |
topic |
DENV4-NS1 Phytochemicals Molecular Docking Molecular Dynamics Simulations Druglikeness |
description |
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. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-09 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://www.revistas.usp.br/bjps/article/view/182427 10.1590/s2175-97902020000117420 |
url |
https://www.revistas.usp.br/bjps/article/view/182427 |
identifier_str_mv |
10.1590/s2175-97902020000117420 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://www.revistas.usp.br/bjps/article/view/182427/169257 |
dc.rights.driver.fl_str_mv |
Copyright (c) 2020 Brazilian Journal of Pharmaceutical Sciences http://creativecommons.org/licenses/by/4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Copyright (c) 2020 Brazilian Journal of Pharmaceutical Sciences http://creativecommons.org/licenses/by/4.0 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade de São Paulo. Faculdade de Ciências Farmacêuticas |
publisher.none.fl_str_mv |
Universidade de São Paulo. Faculdade de Ciências Farmacêuticas |
dc.source.none.fl_str_mv |
Brazilian Journal of Pharmaceutical Sciences; Vol. 56 (2020); e17420 Brazilian Journal of Pharmaceutical Sciences; v. 56 (2020); e17420 Brazilian Journal of Pharmaceutical Sciences; Vol. 56 (2020); e17420 2175-9790 1984-8250 reponame:Brazilian Journal of Pharmaceutical Sciences instname:Universidade de São Paulo (USP) instacron:USP |
instname_str |
Universidade de São Paulo (USP) |
instacron_str |
USP |
institution |
USP |
reponame_str |
Brazilian Journal of Pharmaceutical Sciences |
collection |
Brazilian Journal of Pharmaceutical Sciences |
repository.name.fl_str_mv |
Brazilian Journal of Pharmaceutical Sciences - Universidade de São Paulo (USP) |
repository.mail.fl_str_mv |
bjps@usp.br||elizabeth.igne@gmail.com |
_version_ |
1800222915556278272 |