Molecular Docking study, and In vitro Evaluation of Antitumor Activity of Some New Isoxazoline and Pyrazoline Derivatives of Nabumetone against breast cancer cell line (MCF-7)

• Main Authors: Kanar Muthanna Alawad (Author), Monther Faisal Mahdi (Author), Ayad M.R. Raauf (Author)
• Format: Book
• Published: College of Pharmacy / Mustansiriyah University, 2022-10-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.
• Notes: 10.32947/ajps.v22i3.886; 1815-0993; 2959-183X
• Keywords: Nabumetone, Pyrazoline, Isoxazoline, Docking Study, Breast Cancer.; Pharmacy and materia medica; RS1-441
• Source: Al-Mustansiriyah Journal of Pharmaceutical Sciences, Vol 22, Iss 3 (2022)

A variety of new pyrazolines, isoxazolines, and amide derivatives were designed, synthesized, and tested in vitro for their cytotoxic potential against the breast cancer cell line MCF-7. Nabumetone is a prodrug that is used as non-steroidal anti-inflammatory drug (NSAID). Before synthesis, the Molecular docking program (GOLD suite v. 5.7.1) was used to evaluate the selectivity for ER-α receptor, which demonstrated good agreement with the in vitro findings. Specifically, compounds 1e and 2e that target the ER- α receptor had the greatest PLP fitness values of (75.61 and 73.36), respectively, when compared to the tamoxifen reference medication, which had a PLP fitness of (92.78). The IC50 values for the synthesized compounds revealed that compound (1e) has a high IC50 value of 19 µM against MCF-7, compared to tamoxifen, which has an IC50 value of (18.02) µM.