Functionalized Thioureas in Medicinal Chemistry: Binding Ability of Thiourea Derivatives to Biological Targets, Focused on Their Anticancer Activity

Thiourea and its derivatives have been recognized for their broad chemical versatility and biological activity, which make them promising candidates for pharmaceutical applications, including cancer therapy. The thiourea scaffold contains three reactive centers: a thionic group and two amino groups capable of forming donor-acceptor bonds with metal cations and non-covalent bonds with various functional groups of organic compounds. The article reviews recent advancements in the design and synthesis of thiourea-based compounds, focusing on their interactions with key biological targets such as DNA, enzymes, and cell receptors through hydrogen bonds and π-π-interactions. Molecular docking studies, along with in vitro and in vivo tests, are discussed as tools for evaluating the antitumor potential of these compounds. Modified thiourea derivatives exhibit potent anticancer properties by inhibiting various enzymes involved in carcinogenesis. Their multi-targeted action makes them attractive candidates for overcoming challenges such as drug resistance and side effects associated with traditional cancer therapies. Thiourea derivatives hold great promise as next-generation anticancer agents. The review highlights the role of molecular modifications, including functional groups and lipophilic moieties, in improving their bioactivity, selectivity, and pharmacokinetic profiles. Further research is needed to optimize these compounds for clinical use.