Design, synthesis and characterization of novel thiazolidinone derivatives: Insights from a network pharmacology approach for breast cancer therapy

Abstract

Among various types, breast cancer remains the most prevalent reason of cancer-related fatalities, underscoring its profound effect on women's health globally. In this study, we reported the synthesis and characterization of a new sequence of thiazolidinone derivatives linked to 2,4-dichlorobenzaldehyde. The compound's structures were confirmed through HRMS, while their detailed structural features were determined via IR, ¹H- and ¹³CNMR spectroscopic analysis. To identify potential biological targets, network pharmacology techniques were applied to the synthesized 2,4-dichlorobenzaldehyde derivatives, which pointed to STAT3 as a primary target of interest. Additionally, the ADMET properties and molecular docking of these compounds were evaluated against the STAT3 protein. Virtual docking analyses acknowledged compound 11 as having the competent binding affinity, with a docking score of -7.87 kcal/mol, suggesting robust interactions with the key amino acid residues, Trp243 and His457. Furthermore, molecular dynamics simulation recognised the stability of compound 11, as it maintained its structural integrity within the protein binding pocket throughout the 100 ns simulation.