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

• Published in: Journal of biomolecular structure & dynamics Vol. 42; no. 2; pp. 876 - 884
• Main Authors: Shaikh, Nilofer, Sivaram, Aruna, Vyas, Renu
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis 2024
• Subjects: apoptosis; Breast cancer; kinase; molecular docking; molecular dynamics; β tetralone; apoptosis; kinase; Breast cancer; molecular docking; molecular dynamics; β tetralone
• ISSN: 0739-1102; 1538-0254
• DOI: 10.1080/07391102.2023.2196697

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