Investigation of the in silico, in vitro, and in vivo effects of a novel amino acid conjugate against DMBA-induced breast cancer in rats.

This study aims to perform molecular docking analyses of a newly synthesized candidate compound and to investigate its therapeutic efficacy in vivo at an appropriate dose in a female rat model with induced breast cancer. To this end, the Cys-PA-Kum-OH compound (coumarin-containing cysteine amino acid conjugate) was synthesized for the first time within the scope of this study. The rats were divided into seven groups, each consisting of 12 animals. Following, molecular biological and histopathological analyses were conducted. As a result, MDA (malondialdehyde) levels decreased in the treatment groups, whereas CAT (catalase) and GSH (glutathione) levels significantly increased. Moreover, the expression levels of COX-2 (cyclooxygenase), HER2 (Human Epidermal Growth Factor Receptor), and TNF-α (Tumor necrosis factor) were downregulated in the treated groups, while p53 (Tumor protein) expression was upregulated. Histopathological examinations performed to assess tumor size and histological type revealed that invasive tumors were more prevalent in the damage (control) groups. In contrast, reduced tumor incidence and a significant decrease in tumor size were observed in the groups treated with the amino acid conjugate (AC) and tamoxifen (TAM). Based on these findings, the Cys-PA-Kum-OH conjugate exhibits protective properties against breast cancer, positioning it as a promising candidate for further investigation.