NDLI: Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus.

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Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Pinheiro, Alan Sena Duarte, Jaqueline Bianca Carvalho Alves, Cláudio Nahum de Molfetta, Fábio Alberto
Spatial Coverage	Brazil
Description	Country affiliation: Brazil Author Affiliation: Pinheiro AS ( Laboratório de Modelagem Molecular, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, CP 11101, 60075-110, Belém, PA, Brazil.)
Abstract	Hepatitis C virus (HCV) infection is a disease that affects approximately 3% of the global population and requires new therapeutic agents without the inconvenience associated with current anti-HCV treatment. This paper reports on a study of a virtual screening and a molecular dynamics simulation of compounds derived from natural products from the Amazon region that are potentially effective against the NS3-4A enzyme of HCV, which plays an important role in the replication process of this virus. According to the results of the molecular docking calculations and subsequent consensual analysis, the best scored compounds showed interactions between hydrogen and residues of the catalytic triad as well as interactions with residues that guide ligands to the active site of the enzyme. They also showed stability in the molecular dynamics simulation, as the structures preserved important interactions at the active site of the enzyme. The root mean square deviation (RMSD) values were stabilized at the end of the simulation time. Such compounds are considered promising as novel therapies against HCV.
File Format	HTM / HTML
ISSN	02732289
Issue Number	6
Volume Number	176
e-ISSN	15590291
Journal	Applied Biochemistry and Biotechnology
Language	English
Publisher	Springer
Publisher Date	2015-07-01
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Biochemistry Discipline Biotechnology Antiviral Agents Chemistry Hepacivirus Enzymology Molecular Dynamics Simulation Protease Inhibitors Viral Nonstructural Proteins Brazil Drug Evaluation, Preclinical Methods Female Humans Male Antagonists & Inhibitors Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Medicine Molecular Biology Environmental Engineering Biochemistry Bioengineering Applied Microbiology and Biotechnology Biotechnology

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Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus

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Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus.

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