Abstract

Rabin Debnath*, Deepak Singh Bisht, Saurabh Saklani, Suman Yadav and Poonam Rishishwar

ABSTRACT

Background: Breast cancer, characterized by uncontrolled cell proliferation and the ability to invade other tissues, remains a leading cause of cancer-related morbidity and mortality worldwide. The multifactorial nature of breast cancer involves genetic mutations, hormonal influences, and complex cellular signaling pathways. Objective: We aim to design novel compounds based on reported active pharmacophoric features and validate them through molecular modeling. These designed compounds will then be synthesized and characterized. Finally performed a biological evaluation of the synthesized compounds to assess their efficacy. Method: Firstly thirty compounds were designed based on literature survey out of these compounds twelve compounds were found to be most potent based on the docking studies and these twelve new derivatives (RD 01-12) were synthesized and subjected to in silico, in vitro (EGFR assay), and ADMET profiling to identify the most potent compound Result: Compound RD-09 emerged as the most potent, with an IC50 value of 1.21 ± 0.03 μM, confirmed by docking studies it possesses a docking score of -7.302 against EGFR receptor. These compounds were further characterized using IR, NMR, and mass spectrometry. Conclusion: In this study, twelve triazine-4-thiazolidinone derivatives (RD 01-12) were designed, synthesized, and evaluated for their potential as breast cancer modulators through in vitro, in silico, and ADMET profiling. Compound RD-09 emerged as the most promising with an IC50 value of 1.21 ± 0.03 μM, suggesting it may act as an agonist of the epidermal growth factor receptor (EGFR), a key target in triple-negative breast cancer (TNBC). Docking studies further supported RD-09& #039; s significant potency.