Crystallography and Biophysics, University of Madras
○Vaijayanthimala Suryanarayana Rao Velmurugan Devadasan

Understanding the protein-ligand interactions is a crucial step in structure-based drug design. Starting with the three-dimensional structure, docking and virtual screening are often carried out to evaluate the enzyme-ligand complexes. Phospholipase A₂ (PLA₂) is a well-known target for anti-inflammatory therapy. An automated molecular docking (AutoDock 3.0) was applied to a series of Non-steroidal Anti-inflammatory inhibitors with PLA₂ enzyme. In the present study the target protein chosen is PLA₂ from snake venom. We aim to develop new inhibitors that fit specifically into PLA₂ with specific chemical groups, using docking algorithms/softwares. Moreover, the stability of the resulting complexes has been assessed by the bound conformation and the estimated binding energies of these compounds. The current results provide the model for the binding of Non-steroidal Anti-inflammatory inhibitors to PLA₂ and assist the design of more potent or selective analogs since the binding energies between PLA₂ and some of these compounds are comparable to those complexes for which X-ray crystal structures are reported.