Nanocomposite Formulation of Ferulic Acid with Different Metals Using Computational Method

Abstract

Formulation of Nanoparticle – drug composite is becoming a growing field of research in today’s scientific community. In comparison to the research on the experimental methods for these formulations and their application in various fields, the study of the interaction between drug and nanoparticle is less. In this study, we are reporting about the selection of metals for the formulation of nanocomposite with ferulic acid which is a well-known bioflavonoid having different medicinal activities. Ferulic acid contains only one –OH group which may reduce the conflict of selecting the metal atom binding site. For our study, we considered twelve metals which have been reported for having the potentiality to synthesis nanoparticles. These metals are gold, silver, copper, iron, zinc, nickel, platinum, palladium, rhodium, ruthenium, cadmium, and antimony. To mimic the actual nanocomposite structure, one metal atom has interacted with two molecules of ferulic acid. All nanocomposite model structures were designed using Avogadro software for windows. It was subjected to energy minimization and O-metal-O bond angle calculation. From the energy levels, it was observed that cadmium exhibited the lowest energy level and antimony showed the highest energy level suggesting their nanocomposite model structures as the most stable and unstable formulation respectively.