Adsorption of Flavonoid Molecules on Carbon Nanotubes by Molecular Dynamics Simulation

Carbon nanotubes (CNTs) have shown great promise in biomedical, environmentalapplications and as nanoscaled vehicles for targeted drug delivery. One of the mainadvantages of the CNT is its ability to deliver drugs directly to cancer cells [1[.Flavonoids are polyphenolic compounds comprising fifteen carbons, with two aromatic ringsconnected by a three-carbon bridge ]2[. Natural polyphenols, the most abundant antioxidantsin human diet, have many potential benefits in human health ]3[. The main subclasses offlavonoids are the flavones, flavonols, flavan-3-ols, isoflavones, flavanones andanthocyanidins ]2[.We have investigated the adsorption of these six compounds on carbon nanotube (6,6).