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Advances in computational methodologies have ushered in innovations in visualization, calculations, and prediction of factors relating to aging processes and concomitant diseases with novel strategies like comparative genomics, protein interactive networks, and systems biology. Molecular level investigations of antiaging agents like phytochemicals such as curcumin, resveratrol, and quercetin have been carried out by electronic structure calculations by density functional theory and molecular docking studies to cytochrome P450 3A4 protein. It is found that both hydrogen bonding and hydrophobic interactions play a crucial role in the interaction between these phytochemicals and CY3A4 protein, which may provide important insights into modulations of drug metabolism in aging populations.