Objectives: To study the inhibition of prostaglandin endoperoxide H synthase-2 (PHSH-2) for arylacetic acid derivatives.
Methods:This study was performed to evaluate the anti-inflammatory activity of the synthesized arylacetic acid derivatives through molecular docking via Discovery Studio 4.0 and Schrodinger Software. ADMET study was conducted to find the assessment on genotoxicology.
Results:The synthesized arylacetic acid derivatives were confirmed by nuclear magnetic resonance, liquid chromatography-mass spectrometry, and purity by high-performance liquid chromatography. The synthetic pathway is economical, industrial scalability and is achieved with high yield and purity. The in silico studies identified the active pocket and compared with the standard drug.
Conclusion:Results from this work conclude that the arylacetic acid derivatives have very good inhibition and very low binding energy toward the active pocket, hence can be considered as good inhibitors of PHSH-2 on comparison with iodosuprofen. The compounds qualified Lipinski rule of five and the ADMET results were non-mutagenic and non-carcinogenic.
A concise and novel approach for the synthesis of (1R,2R)-1-alkyl-1-phenyl-2-methylaminopropanes by dehydroxylation of corresponding (1S,2R)-1-phenyl-1-alkyl-2-methylaminopropan-1-ols, which were prepared by the asymmetric induction through Grignard reaction of optically active α-aminoketones. These efficient preparations resulted in compounds with very good yields and high diastereoselectivity. The stereochemistry involved in the synthesis was described with justification on absolute configuration of the compounds.
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