Article ID Journal Published Year Pages File Type
7211543 Beni-Suef University Journal of Basic and Applied Sciences 2016 6 Pages PDF
Abstract
The validity of the chalcone scaffold for the design of inhibitors of monoamine oxidase had previously been reported. A series of thiophene based chalcones were synthesized by the reaction between 2-acetyl thiophene and substituted aromatic aldehyde according to the Claisen-Schmidt condensation. The structures of the synthesized compounds were ascertained by spectral analysis. Drug-likeness of the titled derivatives was done by blood-brain barrier, Lipinski's rule of 5 and in silico toxicity prediction. Using molecular docking study, we proposed that the synthesized thiophene scaffolds can successfully dock into the inhibitor binding pockets of monoamine oxidase B than A. In this series, 3-[4- (dimethyl amino) phenyl]-1-(thiophen-2-yl) prop-2-en-1-one (Td) showed a docking score of −8.46 kcal/mol and calculated inhibition constant of about 0.64 µM towards the active site of MAO-B.
Related Topics
Physical Sciences and Engineering Engineering Engineering (General)
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