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• W4313251255 abstract "Abstract The inhibitory action of fifteen benzyloxy ortho / para -substituted chalcones ( B1-B15 ) was evaluated against human monoamine oxidases (hMAOs). All the molecules inhibited hMAO-B isoform more potently than hMAO-A. Furthermore, the majority of the molecules showed strong inhibitory actions against hMAO-B at 10 μM level with residual activities of less than 50%. Compound B10 has an IC 50 value of 0.067 μM, making it the most potent inhibitor of hMAO-B, trailed by compound B15 (IC 50 = 0.12 μM). The thiophene substituent ( B10 ) in the A -ring exhibited the strongest hMAO-B inhibition structurally, however, increased residue synthesis did not result in a rise in hMAO-B inhibition. In contrast, the benzyl group at the para position of the B -ring displayed more hMAO-B inhibition than the other positions. Compounds B10 and B15 had relatively high selectivity index (SI) values for hMAO-B (504.791 and 287.600, respectively). K i values of B10 and B15 were 0.030 ± 0.001 and 0.033 ± 0.001 μM, respectively. The reversibility study showed that B10 and B15 were reversible inhibitors of hMAO-B. PAMPA assay manifested that the benzyloxy chalcones ( B10 and B15 ) had a significant permeability and CNS bioavailability with Pe value higher than 4.0 × 10 –6 cm/s. Both compounds were stabilized in protein–ligand complexes by the π-π stacking, which enabled them to bind to the hMAO-B enzyme's active site incredibly effectively. The hMAO-B was stabilized by B10 - and B15 -hMAO-B complexes, with binding energies of − 74.57 and − 87.72 kcal/mol, respectively. Using a genetic algorithm and multiple linear regression, the QSAR model was created. Based on the best 2D and 3D descriptor-based QSAR model, the following statistics were displayed: R 2 = 0.9125, Q 2 loo = 0.8347. These findings imply that B10 and B15 are effective, selective, and reversible hMAO-B inhibitors." @default.
• W4313251255 created "2023-01-06" @default.
• W4313251255 creator A5005159723 @default.
• W4313251255 creator A5014021452 @default.
• W4313251255 creator A5022028069 @default.
• W4313251255 creator A5022158984 @default.
• W4313251255 creator A5023941392 @default.
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• W4313251255 creator A5059969073 @default.
• W4313251255 creator A5064634732 @default.
• W4313251255 creator A5068128967 @default.
• W4313251255 creator A5083110337 @default.
• W4313251255 date "2022-12-27" @default.
• W4313251255 modified "2023-10-14" @default.
• W4313251255 title "Introduction of benzyloxy pharmacophore into aryl/heteroaryl chalcone motifs as a new class of monoamine oxidase B inhibitors" @default.
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