Background: 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 of cinnamaldehyde. The research work will be helpful to
put some light on the drug receptor interactions required for anti-inflammatory activity.
Methods: For carrying out virtual screening of the developed cinnamaldehyde Schiff base data set,
AutoDock 4.0 was used. The active hits identified through in silico screening were synthesized.
Anti-inflammatory evaluation was carried out using Carrageenan-induced paw oedema method.
Results: 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. Some of the analogs have shown significant activity and were comparable to
Indomethacin (standard drug).
Conclusion: Five new compounds have shown significant activity and the results obtained from
in silico studies are parallel to those of in vivo studies.