MOLECULAR DOCKING STUDIES ON OXADIAZOLE DERIVATIVE AS BETA SECREATASE INHIBITOR

Kaviarasi B.* and Dr. Annapoorna Vadivelu

ABSTRACT

Objective: In the present study a novel series of 1,3,4 oxadiazole derivatives were docked against the β-secretase. 2,5 disubstituted 1,3,4 oxadiazole derivatives were modified an used for docking studies. Methods: The three dimensional structure of the protein was obtained from PDB and its active sites were predicted. The structure of all the compounds were drawn using chemdraw software version 8.o the docking studies were done using Schrodinger software against the enzyme β-secretase. Totally 48 compounds were docked based on glide score. Results: compounds 1AmS and 1AcS were identified as the most active compounds against β-secretase. In this docking study the oxadiazole analogues were showing good binding energy with glide score ranging from -5.3 to -1.3. The amino acid residues namely Ser36, Gly 230, Tyr 71,Asp 228, Try 198 in the secretase domain active site form hydrogen bond with ligand. Conclusion: The compounds 1AmS and 1AcS showed better interaction with β-secretase than the other drug molecules.

Keywords: oxadiazole derivative, molecular docking Schrodinger software, ligand binding energy, protein kinase G enzyme ?-secretase.