Pharmacophore Modeling, 3D-QSAR and Molecular Docking of Furanochalcones as Inhibitors of Monoamine Oxidase-B

Author(s): Bijo Mathew, Sanal Dev, Jerad Suresh, Githa E. Mathew, Baskar Lakshmanan, Abitha Haridas, Fajeelath Fathima, Girish K. Krishnan

Journal Name: Central Nervous System Agents in Medicinal Chemistry
Formerly Current Medicinal Chemistry - Central Nervous System Agents

Volume 16 , Issue 2 , 2016

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Graphical Abstract:


Monoamine oxidase B inhibitors are of particular importance in the treatment of neurodegenerative disorders such as Alzheimer’s and Parkinson’s disease. Herein described is pharmacophore generation and atom-based 3D-QSAR analysis of previously reported furan based MAO-B inhibitors in order to get insight into their structural requirements responsible for high affinity. The best pharmacophore model generated with the five-point hypotheses of ADHRR: hydrogen bond acceptor (A), hydrogen bond donor (D), hydrophobic (H) and two aromatic rings (R1 & R2). On the basis of generated model, a statistically valid 3D-QSAR with good predictability was developed. Molecular docking of lead compound showed binding energy of -8.66 kcal/mol with a predicted inhibition constant of 0.448 μM towards MAO-B.

Keywords: MAO-B, 3D-QSAR, Phase, Pharmacophore, Furanochalcones.

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Article Details

Year: 2016
Page: [105 - 111]
Pages: 7
DOI: 10.2174/1871524915666150319122540
Price: $65

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PDF: 47