Molecular structure optimization of Genistein by quantum chemical calculations

Abstract

Genistein ( "C" _(15 ,) "H" _("10," ) "O" _5 ) an important soy product is an isoflavone and phytoestrogen with antineoplastic activity. Genistein binds to and inhibits protein-tyrosine kinase, therby disrupting signal transduction and inducing cell differentiation. This agent also inhibits topoisomerase-II , leading to DNA fragmentation and apoptosis, and induces G2/M cell cycle arrest. Genistein exhibits antioxidant, antiangiogenic, and immunosuppressive activities, It has been hailed as a ‘wonder drug’ for halting the spread of cancer (particularly breast and prostate cancer )and found to be useful in keeping skin youthful. The optimized geometry of Genistein has been determined by using density functional theory (DFT/B3LYP) method with 6-311++g(d,p) basis sets.