Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies

10.1016/j.jmgm.2017.10.010

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Bibliographic Details
Main Authors:	Mirza, SB, Lee, RCH, Chu, JJH, Salmas, RE, Mavromoustakos, T, Durdagi, S
Other Authors:	YONG LOO LIN SCHOOL OF MEDICINE
Format:	Article
Published:	Elsevier BV 2020
Subjects:	Anti-dengue drugs Cell proliferation Cytotoxicity tests DENV2 NGC strain Dengue Molecular dynamics Antiviral Agents Dengue Virus Drug Design Drug Discovery Drug Evaluation, Preclinical Humans Hydrogen Bonding Molecular Conformation Molecular Docking Simulation Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Small Molecule Libraries Viral Nonstructural Proteins
Online Access:	https://scholarbank.nus.edu.sg/handle/10635/173278
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Institution:	National University of Singapore

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spelling	sg-nus-scholar.10635-1732782023-09-21T08:25:20Z Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies Mirza, SB Lee, RCH Chu, JJH Salmas, RE Mavromoustakos, T Durdagi, S YONG LOO LIN SCHOOL OF MEDICINE Anti-dengue drugs Cell proliferation Cytotoxicity tests DENV2 NGC strain Dengue Molecular dynamics Antiviral Agents Dengue Virus Drug Design Drug Discovery Drug Evaluation, Preclinical Humans Hydrogen Bonding Molecular Conformation Molecular Docking Simulation Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Small Molecule Libraries Viral Nonstructural Proteins 10.1016/j.jmgm.2017.10.010 Journal of Molecular Graphics and Modelling 79 88-102 completed 2020-08-21T06:04:11Z 2020-08-21T06:04:11Z 2018-01-01 2020-06-23T07:51:24Z Article Mirza, SB, Lee, RCH, Chu, JJH, Salmas, RE, Mavromoustakos, T, Durdagi, S (2018-01-01). Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies. Journal of Molecular Graphics and Modelling 79 : 88-102. ScholarBank@NUS Repository. https://doi.org/10.1016/j.jmgm.2017.10.010 1093-3263,1873-4243 https://scholarbank.nus.edu.sg/handle/10635/173278 Elsevier BV Elements
institution	National University of Singapore
building	NUS Library
continent	Asia
country	Singapore Singapore
content_provider	NUS Library
collection	ScholarBank@NUS
topic	Anti-dengue drugs Cell proliferation Cytotoxicity tests DENV2 NGC strain Dengue Molecular dynamics Antiviral Agents Dengue Virus Drug Design Drug Discovery Drug Evaluation, Preclinical Humans Hydrogen Bonding Molecular Conformation Molecular Docking Simulation Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Small Molecule Libraries Viral Nonstructural Proteins
spellingShingle	Anti-dengue drugs Cell proliferation Cytotoxicity tests DENV2 NGC strain Dengue Molecular dynamics Antiviral Agents Dengue Virus Drug Design Drug Discovery Drug Evaluation, Preclinical Humans Hydrogen Bonding Molecular Conformation Molecular Docking Simulation Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Small Molecule Libraries Viral Nonstructural Proteins Mirza, SB Lee, RCH Chu, JJH Salmas, RE Mavromoustakos, T Durdagi, S Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies
description	10.1016/j.jmgm.2017.10.010
author2	YONG LOO LIN SCHOOL OF MEDICINE
author_facet	YONG LOO LIN SCHOOL OF MEDICINE Mirza, SB Lee, RCH Chu, JJH Salmas, RE Mavromoustakos, T Durdagi, S
format	Article
author	Mirza, SB Lee, RCH Chu, JJH Salmas, RE Mavromoustakos, T Durdagi, S
author_sort	Mirza, SB
title	Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies
title_short	Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies
title_full	Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies
title_fullStr	Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies
title_full_unstemmed	Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies
title_sort	discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies
publisher	Elsevier BV
publishDate	2020
url	https://scholarbank.nus.edu.sg/handle/10635/173278
_version_	1778169534664933376

Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies

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