Publication Type : Journal Article
Publisher : Cent Nerv Syst Agents Med Chem
Source : Cent Nerv Syst Agents Med Chem, Volume 16, Issue 2, p.105-11 (2016)
Url : https://pubmed.ncbi.nlm.nih.gov/25788143/
Keywords : Chalcones, Furans, Humans, Models, Molecular, Molecular Docking Simulation, Monoamine oxidase, Monoamine Oxidase Inhibitors, Quantitative Structure-Activity Relationship
Campus : Kochi
School : School of Pharmacy
Center : Research & Projects
Department : Computational Neuroscience Laboratory
Verified : Yes
Year : 2016
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 Research Publication : Bijo Mathew, Dev, S., Suresh, J., Mathew, G. E., Lakshmanan, B., Haridas, A., Fathima, F., and Krishnan, G. K., “Pharmacophore Modeling, 3D-QSAR and Molecular Docking of Furanochalcones as Inhibitors of Monoamine Oxidase-B.”, Cent Nerv Syst Agents Med Chem, vol. 16, no. 2, pp. 105-11, 2016.