Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study

Dengue fever is a dangerous infectious endemic disease that affects over 100 nations worldwide, from Africa to the Western Pacific, and is caused by the dengue virus, which is transmitted to humans by an insect bite of <i>Aedes aegypti.</i> Millions of citizens have died as a result of d...

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Autores principales:	Rasel Ahmed Khan, Rajib Hossain, Abolghasem Siyadatpanah, Khattab Al-Khafaji, Abul Bashar Ripon Khalipha, Dipta Dey, Umma Hafsa Asha, Partha Biswas, Abu Saim Mohammad Saikat, Hadi Ahmadi Chenari, Polrat Wilairatana, Muhammad Torequl Islam
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	<i>Aedes aegypti</i> dengue virus diterpene molecular docking NS5 NS1 Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/74e7c46880d54aadaa421d794132a9de
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spelling	oai:doaj.org-article:74e7c46880d54aadaa421d794132a9de2021-11-25T18:27:30ZDiterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study10.3390/molecules262268211420-3049https://doaj.org/article/74e7c46880d54aadaa421d794132a9de2021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6821https://doaj.org/toc/1420-3049Dengue fever is a dangerous infectious endemic disease that affects over 100 nations worldwide, from Africa to the Western Pacific, and is caused by the dengue virus, which is transmitted to humans by an insect bite of <i>Aedes aegypti.</i> Millions of citizens have died as a result of dengue fever and dengue hemorrhagic fever across the globe. Envelope (E), serine protease (NS3), RNA-directed RNA polymerase (NS5), and non-structural protein 1 (NS1) are mostly required for cell proliferation and survival. Some of the diterpenoids and their derivatives produced by nature possess anti-dengue viral properties. The goal of the computational study was to scrutinize the effectiveness of diterpenoids and their derivatives against dengue viral proteins through in silico study. Methods: molecular docking was performed to analyze the binding affinity of compounds against four viral proteins: the envelope (E) protein, the NS1 protein, the NS3 protein, and the NS5 protein. Results: among the selected drug candidates, triptolide, stevioside, alepterolic acid, sphaeropsidin A, methyl dodovisate A, andrographolide, caesalacetal, and pyrimethamine have demonstrated moderate to good binding affinities (−8.0 to −9.4 kcal/mol) toward the selected proteins: E protein, NS3, NS5, and NS1 whereas pyrimethamine exerts −7.5, −6.3, −7.8, and −6.6 kcal/mol with viral proteins, respectively. Interestingly, the binding affinities of these lead compounds were better than those of an FDA-approved anti-viral medication (pyrimethamine), which is underused in dengue fever. <b>Conclusion:</b> we can conclude that diterpenoids can be considered as a possible anti-dengue medication option. However, in vivo investigation is recommended to back up the conclusions of this study.Rasel Ahmed KhanRajib HossainAbolghasem SiyadatpanahKhattab Al-KhafajiAbul Bashar Ripon KhaliphaDipta DeyUmma Hafsa AshaPartha BiswasAbu Saim Mohammad SaikatHadi Ahmadi ChenariPolrat WilairatanaMuhammad Torequl IslamMDPI AGarticle<i>Aedes aegypti</i>dengue virusditerpenemolecular dockingNS5NS1Organic chemistryQD241-441ENMolecules, Vol 26, Iss 6821, p 6821 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	<i>Aedes aegypti</i> dengue virus diterpene molecular docking NS5 NS1 Organic chemistry QD241-441
spellingShingle	<i>Aedes aegypti</i> dengue virus diterpene molecular docking NS5 NS1 Organic chemistry QD241-441 Rasel Ahmed Khan Rajib Hossain Abolghasem Siyadatpanah Khattab Al-Khafaji Abul Bashar Ripon Khalipha Dipta Dey Umma Hafsa Asha Partha Biswas Abu Saim Mohammad Saikat Hadi Ahmadi Chenari Polrat Wilairatana Muhammad Torequl Islam Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study
description	Dengue fever is a dangerous infectious endemic disease that affects over 100 nations worldwide, from Africa to the Western Pacific, and is caused by the dengue virus, which is transmitted to humans by an insect bite of <i>Aedes aegypti.</i> Millions of citizens have died as a result of dengue fever and dengue hemorrhagic fever across the globe. Envelope (E), serine protease (NS3), RNA-directed RNA polymerase (NS5), and non-structural protein 1 (NS1) are mostly required for cell proliferation and survival. Some of the diterpenoids and their derivatives produced by nature possess anti-dengue viral properties. The goal of the computational study was to scrutinize the effectiveness of diterpenoids and their derivatives against dengue viral proteins through in silico study. Methods: molecular docking was performed to analyze the binding affinity of compounds against four viral proteins: the envelope (E) protein, the NS1 protein, the NS3 protein, and the NS5 protein. Results: among the selected drug candidates, triptolide, stevioside, alepterolic acid, sphaeropsidin A, methyl dodovisate A, andrographolide, caesalacetal, and pyrimethamine have demonstrated moderate to good binding affinities (−8.0 to −9.4 kcal/mol) toward the selected proteins: E protein, NS3, NS5, and NS1 whereas pyrimethamine exerts −7.5, −6.3, −7.8, and −6.6 kcal/mol with viral proteins, respectively. Interestingly, the binding affinities of these lead compounds were better than those of an FDA-approved anti-viral medication (pyrimethamine), which is underused in dengue fever. <b>Conclusion:</b> we can conclude that diterpenoids can be considered as a possible anti-dengue medication option. However, in vivo investigation is recommended to back up the conclusions of this study.
format	article
author	Rasel Ahmed Khan Rajib Hossain Abolghasem Siyadatpanah Khattab Al-Khafaji Abul Bashar Ripon Khalipha Dipta Dey Umma Hafsa Asha Partha Biswas Abu Saim Mohammad Saikat Hadi Ahmadi Chenari Polrat Wilairatana Muhammad Torequl Islam
author_facet	Rasel Ahmed Khan Rajib Hossain Abolghasem Siyadatpanah Khattab Al-Khafaji Abul Bashar Ripon Khalipha Dipta Dey Umma Hafsa Asha Partha Biswas Abu Saim Mohammad Saikat Hadi Ahmadi Chenari Polrat Wilairatana Muhammad Torequl Islam
author_sort	Rasel Ahmed Khan
title	Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study
title_short	Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study
title_full	Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study
title_fullStr	Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study
title_full_unstemmed	Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study
title_sort	diterpenes/diterpenoids and their derivatives as potential bioactive leads against dengue virus: a computational and network pharmacology study
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/74e7c46880d54aadaa421d794132a9de
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Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study

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