Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach
Dengue is a Flavivirus infection transmitted through mosquitoes of the Aedes genus, which is known to occur in over 100 countries of the world. Dengue has no available drugs for treatment; CYD-TDV is the only vaccine thus far approved for use by a few countries in the world. In the absence of drugs...
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ftdoajarticles:oai:doaj.org/article:ef7d56926e8b42b49910a61db3e873a9 2024-09-09T19:27:29+00:00 Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach Partha Biswas Ommay Hany Rumi Dhrubo Ahmed Khan Md Nasir Ahmed Nusratun Nahar Rownak Jahan Md Nazmul Hasan Zilani Tridib K Paul Anamul Hasan Tohmina Afroze Bondhon Khoshnur Jannat Md Nazmul Hasan Mohammed Rahmatullah 2022-01-01T00:00:00Z https://doi.org/10.1155/2022/7111786 https://doaj.org/article/ef7d56926e8b42b49910a61db3e873a9 EN eng Wiley http://dx.doi.org/10.1155/2022/7111786 https://doaj.org/toc/1687-9694 1687-9694 doi:10.1155/2022/7111786 https://doaj.org/article/ef7d56926e8b42b49910a61db3e873a9 Journal of Tropical Medicine, Vol 2022 (2022) Arctic medicine. Tropical medicine RC955-962 article 2022 ftdoajarticles https://doi.org/10.1155/2022/7111786 2024-08-05T17:48:42Z Dengue is a Flavivirus infection transmitted through mosquitoes of the Aedes genus, which is known to occur in over 100 countries of the world. Dengue has no available drugs for treatment; CYD-TDV is the only vaccine thus far approved for use by a few countries in the world. In the absence of drugs and a widely approved vaccine, attention has been focused on plant-derived compounds to the discovery of a potential therapeutic for DENV. The present study aimed to determine, in silico, the binding energies of the steroidal saponins, melongosides, to NS2B-NS3 activator protease of DENV-2, which plays an essential role in the viral replication. The blind molecular docking studies carried out gave binding energies (ΔG = −kcal/mol) of melongosides B, F, G, H, N, O, and P as 7.7, 8.2, 7.6, 7.8, 8.3, 8.0, and 8.0, respectively. All the melongosides interacted with the NS3 protease part of NS2B-NS3. Melongosides B, F, and N showed interactions with His51, while melongoside G interacted with Asp75 of NS3, to be noted, these are important amino acid residues in the catalytic site of the NS3 protease. However, the 200 ns molecular dynamic simulation experiment indicates significant stability of the protein-ligand interactions with the RMSD values of 2.5 Å, thus suggesting a better docking position and no disruption of the protein-ligand structure. Taken together, melongosides need further attention for more scientific studies as a DENV inhibitory agent, which if proven, in vivo and in clinical trials, can be a useful therapeutic agent against at least DENV-2. Article in Journal/Newspaper Arctic Directory of Open Access Journals: DOAJ Articles Arctic Journal of Tropical Medicine 2022 1 13 |
institution |
Open Polar |
collection |
Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
ftdoajarticles |
language |
English |
topic |
Arctic medicine. Tropical medicine RC955-962 |
spellingShingle |
Arctic medicine. Tropical medicine RC955-962 Partha Biswas Ommay Hany Rumi Dhrubo Ahmed Khan Md Nasir Ahmed Nusratun Nahar Rownak Jahan Md Nazmul Hasan Zilani Tridib K Paul Anamul Hasan Tohmina Afroze Bondhon Khoshnur Jannat Md Nazmul Hasan Mohammed Rahmatullah Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach |
topic_facet |
Arctic medicine. Tropical medicine RC955-962 |
description |
Dengue is a Flavivirus infection transmitted through mosquitoes of the Aedes genus, which is known to occur in over 100 countries of the world. Dengue has no available drugs for treatment; CYD-TDV is the only vaccine thus far approved for use by a few countries in the world. In the absence of drugs and a widely approved vaccine, attention has been focused on plant-derived compounds to the discovery of a potential therapeutic for DENV. The present study aimed to determine, in silico, the binding energies of the steroidal saponins, melongosides, to NS2B-NS3 activator protease of DENV-2, which plays an essential role in the viral replication. The blind molecular docking studies carried out gave binding energies (ΔG = −kcal/mol) of melongosides B, F, G, H, N, O, and P as 7.7, 8.2, 7.6, 7.8, 8.3, 8.0, and 8.0, respectively. All the melongosides interacted with the NS3 protease part of NS2B-NS3. Melongosides B, F, and N showed interactions with His51, while melongoside G interacted with Asp75 of NS3, to be noted, these are important amino acid residues in the catalytic site of the NS3 protease. However, the 200 ns molecular dynamic simulation experiment indicates significant stability of the protein-ligand interactions with the RMSD values of 2.5 Å, thus suggesting a better docking position and no disruption of the protein-ligand structure. Taken together, melongosides need further attention for more scientific studies as a DENV inhibitory agent, which if proven, in vivo and in clinical trials, can be a useful therapeutic agent against at least DENV-2. |
format |
Article in Journal/Newspaper |
author |
Partha Biswas Ommay Hany Rumi Dhrubo Ahmed Khan Md Nasir Ahmed Nusratun Nahar Rownak Jahan Md Nazmul Hasan Zilani Tridib K Paul Anamul Hasan Tohmina Afroze Bondhon Khoshnur Jannat Md Nazmul Hasan Mohammed Rahmatullah |
author_facet |
Partha Biswas Ommay Hany Rumi Dhrubo Ahmed Khan Md Nasir Ahmed Nusratun Nahar Rownak Jahan Md Nazmul Hasan Zilani Tridib K Paul Anamul Hasan Tohmina Afroze Bondhon Khoshnur Jannat Md Nazmul Hasan Mohammed Rahmatullah |
author_sort |
Partha Biswas |
title |
Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach |
title_short |
Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach |
title_full |
Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach |
title_fullStr |
Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach |
title_full_unstemmed |
Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach |
title_sort |
evaluation of melongosides as potential inhibitors of ns2b-ns3 activator-protease of dengue virus (serotype 2) by using molecular docking and dynamics simulation approach |
publisher |
Wiley |
publishDate |
2022 |
url |
https://doi.org/10.1155/2022/7111786 https://doaj.org/article/ef7d56926e8b42b49910a61db3e873a9 |
geographic |
Arctic |
geographic_facet |
Arctic |
genre |
Arctic |
genre_facet |
Arctic |
op_source |
Journal of Tropical Medicine, Vol 2022 (2022) |
op_relation |
http://dx.doi.org/10.1155/2022/7111786 https://doaj.org/toc/1687-9694 1687-9694 doi:10.1155/2022/7111786 https://doaj.org/article/ef7d56926e8b42b49910a61db3e873a9 |
op_doi |
https://doi.org/10.1155/2022/7111786 |
container_title |
Journal of Tropical Medicine |
container_volume |
2022 |
container_start_page |
1 |
op_container_end_page |
13 |
_version_ |
1809896909230309376 |