Screening of natural product libraries in MCF7 cell line reveals the pro-apoptotic properties of β tetralone

Despite the exponential increase in research toward better treatment options for breast Cancer patients, developing an effective drug with fewer side effects continues to remain a challenge. Natural compounds have emerged as a viable option and several drugs have been derived or inspired from them. In this study, we screened a library of natural compounds with diverse chemical structures against selected kinase proteins using in silico methods such as molecular docking and dynamics simulation. The best results were obtained between β tetralone and MDM2 E3 ubiquitin Ligase protein. In vitro experiments such as cytotoxicity, scratch assays and flow cytometry analysis using an MCF7 cell line were performed to determine the anti-cancer potential of the compound. As the treatment resulted in cell death and Apoptosis, β tetralone was screened in silico against anti-apoptotic targets where the best results were obtained between Bcl-W and β tetralone. This comprehensive study suggests that the anti-cancer activity of β tetralone is probably through the dual targeting of MDM2 E3 ubiquitin kinase and Bcl-W anti-apoptotic protein.Communicated by Ramaswamy H. Sarma.

Breast cancer; apoptosis; kinase; molecular docking; molecular dynamics; β tetralone.