Integrated Devices for Artificial Intelligence and VLSI

12Boron-Based Nanomaterials for Intelligent Drug Delivery Using Computer-Aided Tools

Jupinder Kaur¹*, Ravinder Kumar² and Rajan Vohra³

¹Vishwakarma University, Pune, India

²Guru Nanak Dev University, Amritsar, India

³Lovely Professional University, Phagwara, Punjab, India

Abstract

Recently, nanostructure-based drug delivery systems have become the center of attraction for researchers. In the last decade, various studies have revealed that fullerenes can be effectively utilized as carriers to transport various drugs to the affected cells. Thus, the potential application of borospherene (B₄₀) as a carrier for delivery of anti-cancer drug, 5-Fluorouracil, to prostate cancer cells is investigated using the density functional theory. To achieve targeted drug delivery, anisamide molecule is attached as ligand to the nano-carrier. It is deduced that the drug prefers to interact with the boron fullerene via its fluorine and oxygen atoms. The interaction of the drug and ligand at both the 6- and 7-membered rings of the borospherene is considered. The complex with ligand attached at the heptagonal ring and drug at the hexagonal ring is found to be the most stable with adsorption energy of -0.76eV. In order to get more insight, electronic properties viz. Density of states and Eigen states are also calculated for the most stable complex. This complex is found to be stable even in the aqueous medium. A pH stimulated drug release phenomenon is also proposed based on the knowledge that the ...