3D QSAR and docking study of perylene - di imides analogues as potent apoptosis inducer and efficacious anticancer agent

The human telomeric G-Quadruplex structure is a promising target for the design of cancer drugs. The aim of this study was to investigate the anti-cancer activity of perylene derivatives by using in silico computational approach. The perylene derivatives are designed by QSAR studies using VLife MDS Software and activities for these new compounds are predicted. The best predicted activity compounds are screened by G-Quadruplex Ligand Database. Around 59 compounds are selected for docking study. Molecular docking using G-Quadruplex Ligand Database has been carried out and from the study 9 compounds showed high binding affinities for the targets. Finally, from the QSAR and docking studies, 2 compounds showed good biological activity, possessing a strong correlation coefficient, endorsing the fact that perylene derivatives are having strong affinity with the targets. With these compounds, we also observed best pKi values, which shows that they inhibit the targets and may be effective for anti-cancer therapy.