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Phytochemicals as multi-target inhibitors of the inflammatory pathway- A modeling and experimental study
Meera Ramanan,
Published in Elsevier B.V.
2017
PMID: 28088519
Volume: 484
   
Issue: 3
Pages: 467 - 473
Abstract
The arachidonic acid pathway consists of several enzymes and targeting them is favored for developing anti-inflammatory drugs. However, till date the current drugs are generally active against a single target, leading to undesirable side-effects. Phytochemicals are known to inhibit multiple targets simultaneously and hence, an attempt is made here to investigate their suitability. A pharmacophore based study is performed with three sets of reported phytochemicals namely, dual 5-LOX/mPGES1, alkaloids and FLAP inhibitors. The analysis indicated that phenylpropanoids (including ferulic acid) and benzoic acids derivatives, and berberine mapped onto these pharmacophores with three hydrophobic centroids and an acceptor feature. 2,4,5-trimethoxy (7) and 3,4-dimethoxy cinnamic acids (8) mapped onto all the three pharmacophores. Experimental studies indicated that berberine inhibited 5-LOX (100 μM) and PGE2 (50 μM) production by 72.2 and 72.0% and ferulic acid by 74.3 and 54.4% respectively. This approach offers a promising theoretical combined with experimental strategy for designing novel molecules against inflammatory enzymes. © 2017 Elsevier Inc.
About the journal
JournalData powered by TypesetBiochemical and Biophysical Research Communications
PublisherData powered by TypesetElsevier B.V.
ISSN0006291X
Open AccessNo
Concepts (55)
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    2,3 DIMETHOXY BENZOIC ACID
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    2,4,5 TRIMETHOXY CINNAMIC ACID
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    3 [3 TERT BUTYLTHIO 1 (4 CHLOROBENZYL) 5 ISOPROPYL 2 INDOLYL] 2,2 DIMETHYLPROPIONIC ACID
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    3,4 DIMETHOXY CINNAMIC ACID
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    Alkaloid
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    ARACHIDONATE 5 LIPOXYGENASE ACTIVATING PROTEIN
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    ARACHIDONATE 5 LIPOXYGENASE ACTIVATING PROTEIN INHIBITOR
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    ARACHIDONIC ACID
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    Benzoic acid derivative
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    BERBERINE
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    Embelin
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    Ferulic acid
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    PLANT MEDICINAL PRODUCT
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    Propionic acid
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    PROSTAGLANDIN E2
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    Quercetin
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    Quinolone derivative
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    Unclassified drug
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    VANILLIC ACID
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    ANTIINFLAMMATORY AGENT
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    AUTACOID
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    IMMUNOLOGIC FACTOR
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    PLANT MEDICINAL PRODUCT
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    Protein binding
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    Antiinflammatory activity
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    Article
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    Human
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    Hydrogen bond
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    Hydrophobicity
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    In vitro study
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    Inflammation
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    Molecular docking
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    Pharmacophore
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    Priority journal
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    Animal
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    Binding site
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    Biological model
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    Chemistry
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    Drug delivery system
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    Drug development
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    Immunology
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    Preclinical study
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    Procedures
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    Animals
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    Anti-inflammatory agents
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    Binding sites
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    Drug delivery systems
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    Drug discovery
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    Drug evaluation, preclinical
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    Humans
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    IMMUNOLOGIC FACTORS
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    INFLAMMATION MEDIATORS
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    Models, immunological
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    Molecular docking simulation
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    Phytochemicals