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Identification of dengue viral RNA-dependent RNA polymerase inhibitor using computational fragment-based approaches and molecular dynamics study
Published in Taylor and Francis Ltd.
2016
PMID: 26262439
Volume: 34
   
Issue: 7
Pages: 1512 - 1532
Abstract
Dengue is a major public health concern in tropical and subtropical countries of the world. There are no specific drugs available to treat dengue. Even though several candidates targeted both viral and host proteins to overcome dengue infection, they have not yet entered into the later stages of clinical trials. In order to design a drug for dengue fever, newly emerged fragment-based drug designing technique was applied. RNA-dependent RNA polymerase, which is essential for dengue viral replication is chosen as a drug target for dengue drug discovery. A cascade of methods, fragment screening, fragment growing, and fragment linking revealed the compound [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate as a potent dengue viral polymerase inhibitor. Both strain energy and binding free energy calculations predicted that this could be a better inhibitor than the existing ones. Molecular dynamics simulation studies showed that the dengue polymerase–lead complex is stable and their interactions are consistent throughout the simulation. The hydrogen-bonded interactions formed by the residues Arg792, Thr794, Ser796, and Asn405 are the primary contributors for the stability and the rigidity of the polymerase–lead complex. This might keep the polymerase in closed conformation and thus inhibits viral replication. Hence, this might be a promising lead molecule for dengue drug designing. Further optimization of this lead molecule would result in a potent drug for dengue. © 2015 Informa UK Limited, trading as Taylor & Francis Group.
About the journal
JournalData powered by TypesetJournal of Biomolecular Structure and Dynamics
PublisherData powered by TypesetTaylor and Francis Ltd.
ISSN07391102
Open AccessNo
Concepts (59)
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    Arginine
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    Asparagine
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    Lead
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    RNA DIRECTED RNA POLYMERASE INHIBITOR
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    Serine
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    Threonine
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    Unclassified drug
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    [2 (4 CARBAMOYLPIPERIDIN 1 YL) 2 OXOETHYL] 8 (1,3 BENZOTHIAZOL 2 YL)NAPHTHALENE 1 CARBOXYLATE
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    ANTIVIRUS AGENT
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    Enzyme inhibitor
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    Ligand
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    Protein binding
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    Rna directed rna polymerase
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    Article
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    Binding affinity
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    Calculation
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    COMPUTATIONAL FRAGMENT BASED APPROACH
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    Conformational transition
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    Dengue virus
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    Drug absorption
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    Drug design
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    Drug penetration
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    Drug potency
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    Drug protein binding
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    Drug screening
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    Drug structure
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    FRAGMENT SCREENING
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    FREE ENERGY CALCULATION
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    Hydrogen bond
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    Mathematical analysis
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    Molecular dynamics
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    Physical chemistry
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    Prediction
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    Priority journal
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    STRAIN ENERGY CALCULATION
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    Virus strain
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    Antagonists and inhibitors
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    Binding site
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    Chemical phenomena
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    Chemistry
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    Conformation
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    Drug development
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    Enzyme active site
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    Enzymology
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    Molecular docking
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    Molecular model
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    ANTIVIRAL AGENTS
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    Binding sites
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    Catalytic domain
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    Drug discovery
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    Enzyme inhibitors
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    Hydrogen bonding
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    Hydrophobic and hydrophilic interactions
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    Ligands
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    Models, molecular
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    Molecular conformation
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    Molecular docking simulation
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    Molecular dynamics simulation
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    RNA REPLICASE