Computer design & theoretical investigation of flavonoids derivatives as anticancer drugs

Flavonoids form a family of well known natural products present in most of the plant families. They are benzo-γ-pyrone derivatives consisting of phenolic and pyrane rings (Fig. 1) and are classified according to substitutions. Their structural variations are associated with many different biological and pharmacological activities, including antioxidant and free-radical scavenger activities also antiviral, antiinflammatory and especially anticancer activity. Their anticancer activity has been an interesting and important topic around the world and there is also a lack in study of the molecular structure-activity relationship for anticancer activity of flavonoids is still unclear. Because of these reasons, this study is performed for flavonoids derivatives as anti-cancer drugs. To analyze the relation between the molecular structure and activity, various quantum mechanical parameters such as electrophilicity index, (ω), dipole moment, global hardness (η) and chemical potential (μ) are calculated with theoretical applications. With this study, elucidating the molecular structures and substituent effects of flavonoids, should be useful for guiding the synthesis of potent anti-cancer compounds from flavonoids for potential clinical application.