Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment

Abstract

In the present study, a quantitative structure–activity relationship (QSAR) and docking studies were accomplished on a series of 1,2,4-oxadiazoles. The results of QSARs are reliable and have high predictive ability for both the internal (q2 = 0.610) and external (pred_r2 = 0.553) datasets with least standard error (SE; i.e., 0.130) and four principal components, which signifies the reliability of the generated model. Molecular docking was also reported by the GOLD docking program, which showed that the hydrogen bonding may be responsible for the activity, and may be further increased upon adding high electronegative substitutions.

Keywords

• 1,2,4-oxadiazole
• apoptosis
• caspase
• docking
• QSAR