SYNTHESIS, INSILICO DOCKING AND ADMET STUDIES OF ARYL ACETIC ACID DERIVATIVES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-2 INHIBITORS

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 erivatives 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.Keywords: Arylacetic acid, 1 phenyl glycidyl ether protein, ADMET, In silico docking, Anti-inflammatory

Crystal structure of [(2S,3R)-3-hydroxy-3-phenylbutan-2-yl]pyrrolidinium chloride

In the title molecular salt, C14H22NO+·Cl−, the pyrrolidinium ring adopts a twisted conformation about one of the N—C bonds. It is oriented at a dihedral angle of 42.0 (1)° with respect to the benzene ring. The torsion angle for the central N—C—C—Car (ar = aromatic) linkage is 163.74 (15)°. In the crystal, the components are linked via N—H...Cl and O—H...Cl hydrogen bonds, forming zigzig chains along the b-axis direction. These chains are connected along the c axis by very weak C—H...π interactions, forming a two-dimensional supramolecular network