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

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

Volume: 16 Issue: 2

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

Affiliation:

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

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.

Cite this article as:

Mathew Bijo, Dev Sanal, Suresh Jerad, E. Mathew Githa, Lakshmanan Baskar, Haridas Abitha, Fathima Fajeelath and K. Krishnan Girish, Pharmacophore Modeling, 3D-QSAR and Molecular Docking of Furanochalcones as Inhibitors of Monoamine Oxidase-B, Central Nervous System Agents in Medicinal Chemistry 2016; 16 (2) . https://dx.doi.org/10.2174/1871524915666150319122540