Computational Designing of Trimolecular Nanocomposite Model Structure of Gallic Acid with Different Metals

Deepsikha Chatterjee, Oindrela Ganguly, Debraj Hazra, Rajat Pal


Bioflavonoids are defined as the chemical compounds with lower molecular weight, obtained from plants and other natural derivatives which can be applied in synthesizing various drugs in the field of therapeutic medicine. Due to the metabolism in human body there is a requirement of a vehicle that can carry the drugs to different parts of the body, and help in increasing the retention of drugs in the system for better effectiveness. The vehicles used are termed as nanoparticles, which have become an important aspect of medical science. In order to understand the drug and nanoparticle interaction, we selected Gallic acid as a drug molecule for having various beneficial properties as a therapeutic drug and can easily interact with the metal atoms. We considered eleven metals in order to construct the closed nanocomposite structures by using the Avogadro software. After the construction of the structures, they were subjected to energy minimization for obtaining the most stable structures. After formulating all the nanocomposite structures, zinc (Zn) was found to have the lowest energy value. Hence this metal has been considered as the most suitable for interaction with Gallic acid. It was also observed that –OH group at the meta- position of the Gallic acid is the best site for metal atom attachment.


Bioflavonoids, drug-delivery, nanocomposite, Avogadro.

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