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In silico and in vitro anti-inflammatory evaluation of 2,6-bis-(3'-ethoxy, 4'-hydroxybenzylidene)-cyclohexanone, 2,6-bis-(3'-Bromo,4'-methoxybenzylidene)-cyclohexanone, and 2,6-bis- (3',4'-dimethoxybenzylidene)-cyclohexanone
Article | IMSEAR | ID: sea-210610
ABSTRACT
The aim of this research is to design the new mono-carbonyl analogs of curcumin, synthesize the molecules, anddetermine its activity in cyclooxygenase inhibition in vitro and in silico. New design MACs were performed bythe Quantitative Structure–Activity Relationship (QSAR) study using the BuildQSAR program. 2,6-bis-(3ʹ-ethoxy,4ʹ-hydroxybenzylidene)-cyclohexanone, 2,6-bis-(3ʹ-Bromo, 4ʹ-methoxybenzylidene)-cyclohexanone, and 2,6-bis-(3ʹ,4ʹ-dimethoxybenzylidene)-cyclohexanone had been synthesized using aldol condensation reaction. The anti-inflammatoryassay was performed to measure the level of malondialdehyde. In silico studies were carried out to evaluate the activityof cyclooxygenase inhibition in cyclooxygenase-1 and cyclooxygenase-2 specific proteins. Molecular operatingenvironment program was used for protocol docking. The results of the QSAR study reveal the good relationshipof anti-inflammatory activities. The in vitro anti-inflammatory activities of 6-bis-(3ʹ-ethoxy, 4ʹ-hydroxybenzylidene)-cyclohexanone, 2,6-bis-(3ʹ-Bromo, 4ʹ-methoxybenzylidene)-cyclohexanone, and 2,6-bis-(3ʹ,4ʹ-dimethoxybenzylidene)-cyclohexanone indicate the promising potential to inhibit cyclooxygenase enzyme with IC50 13.53 μM, 11.56 μM,and 20.52 μM, respectively. The in silico evaluation showing that O atoms (47, from ketones) of 2,6-bis-(3ʹ-Bromo,4ʹ-methoxybenzylidene)-cyclohexanone interact with ARG120 and TYR355 through H acceptor.

Full text: Available Index: IMSEAR (South-East Asia) Year: 2020 Type: Article

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Full text: Available Index: IMSEAR (South-East Asia) Year: 2020 Type: Article