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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 Aedes aegypti. Millions of citizens have died as a result of dengue fever and den...
Autores principales: | , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8623982/ https://www.ncbi.nlm.nih.gov/pubmed/34833913 http://dx.doi.org/10.3390/molecules26226821 |
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author | Khan, Rasel Ahmed Hossain, Rajib Siyadatpanah, Abolghasem Al-Khafaji, Khattab Khalipha, Abul Bashar Ripon Dey, Dipta Asha, Umma Hafsa Biswas, Partha Saikat, Abu Saim Mohammad Chenari, Hadi Ahmadi Wilairatana, Polrat Islam, Muhammad Torequl |
author_facet | Khan, Rasel Ahmed Hossain, Rajib Siyadatpanah, Abolghasem Al-Khafaji, Khattab Khalipha, Abul Bashar Ripon Dey, Dipta Asha, Umma Hafsa Biswas, Partha Saikat, Abu Saim Mohammad Chenari, Hadi Ahmadi Wilairatana, Polrat Islam, Muhammad Torequl |
author_sort | Khan, Rasel Ahmed |
collection | PubMed |
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 Aedes aegypti. 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. Conclusion: 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 | Online Article Text |
id | pubmed-8623982 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-86239822021-11-27 Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study Khan, Rasel Ahmed Hossain, Rajib Siyadatpanah, Abolghasem Al-Khafaji, Khattab Khalipha, Abul Bashar Ripon Dey, Dipta Asha, Umma Hafsa Biswas, Partha Saikat, Abu Saim Mohammad Chenari, Hadi Ahmadi Wilairatana, Polrat Islam, Muhammad Torequl Molecules Article 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 Aedes aegypti. 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. Conclusion: 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. MDPI 2021-11-11 /pmc/articles/PMC8623982/ /pubmed/34833913 http://dx.doi.org/10.3390/molecules26226821 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Khan, Rasel Ahmed Hossain, Rajib Siyadatpanah, Abolghasem Al-Khafaji, Khattab Khalipha, Abul Bashar Ripon Dey, Dipta Asha, Umma Hafsa Biswas, Partha Saikat, Abu Saim Mohammad Chenari, Hadi Ahmadi Wilairatana, Polrat Islam, Muhammad Torequl Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study |
title | 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_short | 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 |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8623982/ https://www.ncbi.nlm.nih.gov/pubmed/34833913 http://dx.doi.org/10.3390/molecules26226821 |
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