Cinnamaldehyde Analogs: Docking Based Optimization, COX-2 Inhibitory in vivo and in vitro Studies.

The research work aims to investigate Schiff bases of Cinnamaldehyde as biologically potent analogs. In the past decade CADD has emerged as a rational approach in drug development so with the help molecular docking approach we planned to perform virtual screening of the designed data set of Schiff bases. This will be helpful to put some light on the drug receptor interactions required for anti-inflammatory activity. For carrying out virtual screening of the developed Schiff base data set, AutoDock 4.0 was used. Compounds V2A44, V2A55, V2A76, V2A82, V2A119, V2A141 and V2A142 has shown highest binding energy (‒4.84, ‒4.76, ‒4.59, ‒4.78, ‒4.74, ‒4.85 and ‒4.72 kcal/mol, respectively) and the binding interactions with amino acids namely, Phe478, Glu479, Lys492, Ala493, Asp497 and Ile498. The active hits were identified, synthesized and were further evaluated as anti-inflammatory agents using Carrageenan-induced paw oedema method. Some analogs have shown significant activity and were comparable to Indomethacin (standard drug). Five new compounds have shown significant activity. The results obtained from in silico studies are parallel to those of in vivo studies.