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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