title: Pharmacophore Modeling, 3D-QSAR and Molecular Docking of Furanochalcones as Inhibitors of Monoamine Oxidase-B.
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 &amp; 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.
authors: Division of Drug Design and Medicinal Chemistry Research Lab., Department of Pharmaceutical Chemistry, Grace College of Pharmacy, Palakkad, Kerala, India. bijovilaventgu@gmail.com.
authors: Bijo
authors: B
authors: Mathew
authors: Sanal
authors: S
authors: Dev
authors: Jerad
authors: J
authors: Suresh
authors: Githa E
authors: GE
authors: Mathew
authors: Baskar
authors: B
authors: Lakshmanan
authors: Abitha
authors: A
authors: Haridas
authors: Fajeelath
authors: F
authors: Fathima
authors: Girish K
authors: GK
authors: Krishnan
mesh_terms: D047188:Chalcones / Q000737:chemistry* / Q000378:metabolism; D005663:Furans / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation / Q000379:methods*; D008995:Monoamine Oxidase / Q000737:chemistry* / Q000378:metabolism; D008996:Monoamine Oxidase Inhibitors / Q000737:chemistry* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship
chemical_list: D047188:Chalcones; D005663:Furans; D008996:Monoamine Oxidase Inhibitors; D008995:Monoamine Oxidase