Molecular docking studies of fused coumarin derivatives as inhibitors of GlcN-6

The biological activity of heterocyclic compounds depends on their structure, the type of hetero atoms in the ring and on the type of substituents present. In this paper, some heterocyclic compounds with coumarin moieties S1-S5 and novobiocin known as coumarin antibiotic were subjected to the molecu...

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Bibliographic Details
Published in:Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering Toxic/hazardous substances & environmental engineering, 2017-09, Vol.52 (11), p.1041-1045
Main Authors: Govori, Sevdije, Haziri, Arben, Ademi, Kastriot, Neziraj, Nexhat
Format: Article
Language:English
Subjects:
Animals
Antibacterial materials
Antibiotics
Atomic structure
Binding Sites
Biological activity
Coumarin
Coumarins - chemistry
Coumarins - pharmacology
Drug discovery
Enzyme Inhibitors - chemistry
Enzyme Inhibitors - pharmacology
Fused coumarins
GlcN-6-P synthase
Glucosamine
Glucosamine-6-phosphate synthase
Glutamine-Fructose-6-Phosphate Transaminase (Isomerizing) - antagonists & inhibitors
Glutamine-Fructose-6-Phosphate Transaminase (Isomerizing) - chemistry
Heterocyclic compounds
Humans
Inhibitors
Ligands
Molecular docking
Molecular Docking Simulation
molecular docking studies
Molecular Structure
Novobiocin
Phosphates
Structure-Activity Relationship
Studies
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Summary:The biological activity of heterocyclic compounds depends on their structure, the type of hetero atoms in the ring and on the type of substituents present. In this paper, some heterocyclic compounds with coumarin moieties S1-S5 and novobiocin known as coumarin antibiotic were subjected to the molecular docking studies as important tools for drug discovery. Glucosamine-6-phosphate synthase is selected as a suitable target in this study. In silico studies reveal that all synthesized compounds S1-S5 are good inhibitors of GlcN-6 and the docking results are in agreement with in vitro antibacterial evaluation of compounds S1-S5
ISSN:1093-4529
1532-4117
DOI:10.1080/10934529.2017.1340752