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Treating diseases of the central nervous system (CNS) still remains a problem for the researchers. Existence of specific anatomical barriers, especially the blood brain barrier (BBB), restricts the brain mobility and hinders the effectiveness of different drug therapies. Rapid nanotechnological developments have given promising solutions to this challenge. Therefore, during the last few decades, a variety of nanocarriers have been designed to deliver drugs to the brain. Dendrimers are highly branched, three-dimensional macromolecules with tailor-made surface functionality and internal cavities that make them interesting carrier to deliver the drug to the brain. Significant advances have been made in dendrimer-mediated targeted delivery to the brain in last two decades. This review article deals majorly with recent advances in dendrimer-mediated delivery to the brain with discussions on the mechanisms of biodistribution and toxicity of dendrimer crossing the BBB. This will assist researchers in designing the new strategies to deal with major challenges related to the targeted delivery of CNS therapeutic agents to the brain.

Molecular modelling is a fast-growing field and has been driven by significant developments in computer hardware and software in recent years. Dendrimers are hyper-branched macromolecules with well-defined geometry and high surface functionality. Dendrimers’ architecture enables control over properties such as size, shape, density, solubility, polarity, reactivity, etc. Such special features can be used to design molecules with the desired properties used for biomedical applications. The precise, quantified core–shell architectural properties and monomer shell filling characteristics of dendrimers are compared to the electron shell filling patterns of elemental atoms using the Niels Bohr periodic table. This distinction offered a basis for understanding the patterns of self-reactivity found at sub-nanoscale (atoms), lower nanoscale (dendrimers) and higher nanoscale rates involving either unsaturated electron shells, monomer shells or dendrimer shells. This chapter provides a detailed overview of macromolecular and molecular modelling of dendrimers.