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)

Kanar Muthanna Alawad; Monther Faisal Mahdi; Ayad M.R. Raauf

doi:10.32947/ajps.v22i3.886

Authors

Kanar Muthanna Alawad Department of Pharmacy, AL-Rasheed University College, Baghdad-Iraq
Monther Faisal Mahdi Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah university, Baghdad-Iraq
Ayad M.R. Raauf Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah university, Baghdad-Iraq

DOI:

https://doi.org/10.32947/ajps.v22i3.886

Keywords:

Nabumetone, Pyrazoline, Isoxazoline, Docking Study, Breast Cancer.

Abstract

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.

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