Introduction: Caspase-3 plays a leading role in apoptosis and on activation, it cleaves many
protein substrates in cells and causes cell death. Since many chemotherapeutics are known to induce
apoptosis in cancer cells, promotion or activation of apoptosis via targeting apoptosis regulators has
been suggested as a promising strategy for anticancer drug discovery. In this paper, we studied the interaction
of 1,2,4-Oxadiazoles derivatives with anticancer drug target enzymes (PDB ID 3SRC).
Methods: Molecular docking studies were performed on a series of 1,2,4-Oxadiazoles derivatives to
find out molecular arrangement and spatial requirements for their binding potential for caspase-3 enzyme
agonistic affinity to treat cancer. The Autodock 4.2 and GOLD 5.2 molecular modeling suites
were used for the molecular docking analysis to provide information regarding important drug receptor
Results and Conclusion: Both suites explained the spatial disposition of the drug with the active amino
acid in the ligand binding domain of the enzyme. The amino acid asparagine 273 (ASN 273) of target
has shown hydrogen bond interaction with the top ranked ligand.