Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study
| Autor: | Abolghasem Siyadatpanah, Dipta Dey, Khattab Al-Khafaji, Umma Hafsa Asha, Muhammad Torequl Islam, Rajib Hossain, Partha S. Biswas, Rasel Ahmed Khan, Abu Saim Mohammad Saikat, Polrat Wilairatana, Abul Bashar Ripon Khalipha, Hadi Ahmadi Chenari |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Aedes aegypti
NS5 Andrographolide viruses Phytochemicals NS1 Pharmaceutical Science Organic chemistry Viral Nonstructural Proteins Dengue virus medicine.disease_cause diterpene Analytical Chemistry Dengue fever Dengue chemistry.chemical_compound QD241-441 Viral Envelope Proteins Drug Discovery biology Serine Endopeptidases virus diseases Molecular Docking Simulation Chemistry (miscellaneous) Molecular Medicine Diterpenes RNA Helicases Protein Binding medicine.drug In silico Antiviral Agents Article medicine Humans Computer Simulation Physical and Theoretical Chemistry Serine protease NS3 Binding Sites dengue virus molecular docking biology.organism_classification medicine.disease Virology Pyrimethamine chemistry Drug Design biology.protein |
| Zdroj: | Molecules, Vol 26, Iss 6821, p 6821 (2021) Molecules Volume 26 Issue 22 |
| ISSN: | 1420-3049 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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