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The presentation will focus on a novel approach to construction of physiologically active organic and organometallic compounds based on computer-aided design, new synthetic approaches and extensive biological screenings. This study is focused on the design of hybrid compounds possessing 2,6-dialkylphenol group with dual modes of action – prooxidative activity and antioxidative activity. The presence of metal atom allows extensive modification including coordination to the targeted specific groups to control and tune toxicity-activity profiles. The synthesis and biological activity will be discussed. The anti/prooxidant activity has been studied in in vitro, ex vivo, in vivo experiments.