Akademik Veri Yönetim Sistemi
LETTERS IN DRUG DESIGN & DISCOVERY, cilt.22, sa.5, 2025 (SCI-Expanded)
Background: The serious adverse effects of chemotherapeutics forced to produce new bioactive substances such as anthraquinone derivatives. Objective: This study focuses on evaluating the antiproliferative effects of a newly developed anthraquinone compound, referred to as Compound 3, against MDA-MB-231 breast cancer cells. Methods: To assess the pharmacokinetic properties of Compound 3, an in silico ADME (Absorption, Distribution, Metabolism, and Excretion) evaluation was carried out. To investigate its binding behavior with cancer-relevant proteins, molecular docking simulations and interaction analyses were performed. For assessing its antitumor activity, a series of biological assays were applied. Cell viability was determined using the MTT assay, while intracellular ROS levels were quantified with the DCFH-DA probe. Apoptotic cell death was evaluated through Annexin V/PI staining, and cell motility was studied via wound healing assays. In addition, alterations in cytoskeletal architecture were analyzed using immunofluorescence microscopy. Results: Compound 3 exhibited stronger binding affinities (indicated by lower docking energy values) compared to reference compounds for several targets, including PCNA, CK2, LC3, and MMP2. The in vitro analysis revealed a significant selective inhibitory effect on cellular proliferation along with a marked increase in intracellular ROS levels. Apoptosis was induced by certain doses of Compound 3. Additionally, treatment resulted in decreased migratory behavior and visible disruption of actin cytoskeleton organization. Conclusion: The overall findings emphasize the diverse biological effects of Compound 3 on breast cancer cells, revealing promising therapeutic mechanisms for further development as a compelling candidate of an anticancer agent.