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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.

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Nanocomposite formulation is still in its evolving state. However due to its significant therapeutic applications it has grabbed the attention of many researchers. Isoflavonewhich is widely found in soy products have tremendous medicinal propertieswhen it interacts with nanoparticles can become a boon. Hence in this study, we are reporting the interaction properties/patterns of two ubiquitous flavones namelyGlycitein and Genistein forming a nanocomposite model with 12 different metals such as Gold, Silver, Palladium, Platinum, Ruthenium, Rhodium, Cadmium, Iron, Nickel, Zinc, Copper and Antimony based ontheir potency to form nanoparticles. To mimic the Nanocomposite, model the formulation was conducted in Avogadro Software for windows. Glycitein and Genistein create a possibility of selecting the most suitable -OH position that would serve as the binding site. On selection of the appropriate binding site the interaction amid two molecules of glycitein and genistein placed sidewise held together by above-mentioned metals also surrounded by the same metal on another vacant -OH position forming a close saturated structure subjected for interaction. Based on predominantly energy levels the least energy obtained model was Cadmium and the peak procured by Antimony making it least stable and unfavorable for the perceived result.

Nanocomposite formulation has an impact on therapeutics and medical research as we are moving forward in these fields. During the formation of nanocomposite, the most important part is the mode of interaction between drug and nanoparticle. Hence the study about this interaction is necessary for understanding their binding nature. In our present study we selected luteolin as drug molecule because of its remarkable application in combating several diseases. To form nanocomposite, we choose metals which are widely used for nanoparticles synthesis such as gold, silver, copper, iron, zinc, nickel, palladium, platinum, ruthenium, rhodium, cadmium and antimony. Here we used Avogadro software for the formation of model structures and energy minimization of these nanocomposites. From the results, cadmium was found to be most suitable metal to form nanocomposite in association with luteolin having lowest energy level and antimony possesses highest energy level amongst all metals under consideration.