Staff View: Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology

Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology

Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular d...

Full description

Saved in:

Bibliographic Details
Main Authors:	Huq, A.K.M. Moyeenul, Roney, Miah, Syahrul, Imran, Khan, Shafi Ullah, Uddin, Md. Nazim, Htar, Thet Thet, Baig, Atif Amin, Bhuiyan, Mohiuddin Ahmed, Zainul Amiruddin, Zakaria, Mohd Fadhlizil Fasihi, Mohd Aluwi, Saiful Nizam, Tajuddin
Format:	Article
Language:	English English
Published:	Taylor & Francis 2023
Subjects:	HD Industries. Land use. Labor RA Public aspects of medicine
Online Access:	http://umpir.ump.edu.my/id/eprint/41746/1/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus.pdf http://umpir.ump.edu.my/id/eprint/41746/2/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus%20and%20its%20infection%20related%20pathways%20by%20MD%20simula.pdf http://umpir.ump.edu.my/id/eprint/41746/ https://doi.org/10.1080/07391102.2023.2176926
Tags:	Add Tag No Tags, Be the first to tag this record!

id	my.ump.umpir.41746
record_format	eprints
spelling	my.ump.umpir.417462024-07-01T03:09:32Z http://umpir.ump.edu.my/id/eprint/41746/ Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin HD Industries. Land use. Labor RA Public aspects of medicine Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular docking was performed for 39 natural products having potent anti-SARS-CoV activity. Five natural products showed high binding interaction with the viral main protease for the SARS-CoV-2 virus, where 3β,12-diacetoxyabieta-6,8,11,13 tetraene showed stable binding in MD simulation until 100 ns. Both 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A targeted 11 common genes that are related to COVID-19 and interact with each other. Gene ontology development analysis further showed that all these 11 genes are attached to various biological processes. The KEGG pathway analysis also showed that the proteins that are targeted by 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A are associated with multiple pathways related to COVID-19 infection. Furthermore, the ADMET and MDS studies reveals 3β,12-diacetoxyabieta-6,8,11,13 as the best-suited compound for oral drug delivery. Taylor & Francis 2023 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/41746/1/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus.pdf pdf en http://umpir.ump.edu.my/id/eprint/41746/2/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus%20and%20its%20infection%20related%20pathways%20by%20MD%20simula.pdf Huq, A.K.M. Moyeenul and Roney, Miah and Syahrul, Imran and Khan, Shafi Ullah and Uddin, Md. Nazim and Htar, Thet Thet and Baig, Atif Amin and Bhuiyan, Mohiuddin Ahmed and Zainul Amiruddin, Zakaria and Mohd Fadhlizil Fasihi, Mohd Aluwi and Saiful Nizam, Tajuddin (2023) Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology. Journal of Biomolecular Structure and Dynamics, 41 (23). pp. 13923-13936. ISSN 0739-1102. (Published) https://doi.org/10.1080/07391102.2023.2176926 10.1080/07391102.2023.2176926
institution	Universiti Malaysia Pahang Al-Sultan Abdullah
building	UMPSA Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Pahang Al-Sultan Abdullah
content_source	UMPSA Institutional Repository
url_provider	http://umpir.ump.edu.my/
language	English English
topic	HD Industries. Land use. Labor RA Public aspects of medicine
spellingShingle	HD Industries. Land use. Labor RA Public aspects of medicine Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
description	Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular docking was performed for 39 natural products having potent anti-SARS-CoV activity. Five natural products showed high binding interaction with the viral main protease for the SARS-CoV-2 virus, where 3β,12-diacetoxyabieta-6,8,11,13 tetraene showed stable binding in MD simulation until 100 ns. Both 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A targeted 11 common genes that are related to COVID-19 and interact with each other. Gene ontology development analysis further showed that all these 11 genes are attached to various biological processes. The KEGG pathway analysis also showed that the proteins that are targeted by 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A are associated with multiple pathways related to COVID-19 infection. Furthermore, the ADMET and MDS studies reveals 3β,12-diacetoxyabieta-6,8,11,13 as the best-suited compound for oral drug delivery.
format	Article
author	Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin
author_facet	Huq, A.K.M. Moyeenul Roney, Miah Syahrul, Imran Khan, Shafi Ullah Uddin, Md. Nazim Htar, Thet Thet Baig, Atif Amin Bhuiyan, Mohiuddin Ahmed Zainul Amiruddin, Zakaria Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin
author_sort	Huq, A.K.M. Moyeenul
title	Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
title_short	Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
title_full	Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
title_fullStr	Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
title_full_unstemmed	Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
title_sort	virtual screening of bioactive anti-sars-cov natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of sars-cov-2 virus and its infection related pathways by md simulation and network pharmacology
publisher	Taylor & Francis
publishDate	2023
url	http://umpir.ump.edu.my/id/eprint/41746/1/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus.pdf http://umpir.ump.edu.my/id/eprint/41746/2/Virtual%20screening%20of%20bioactive%20anti-SARS-CoV%20natural%20products%20and%20identification%20of%203%CE%B2%2C12-diacetoxyabieta-6%2C8%2C11%2C13-tetraene%20as%20a%20potential%20inhibitor%20of%20SARS-CoV-2%20virus%20and%20its%20infection%20related%20pathways%20by%20MD%20simula.pdf http://umpir.ump.edu.my/id/eprint/41746/ https://doi.org/10.1080/07391102.2023.2176926
_version_	1822924440865865728
score	13.235362

Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology

Similar Items