The study of new nanomaterials with potential applications as drug carriers
and biosensors is based on the interactions between adsorbate (drug/biomolecule) and
adsorbent (nanomaterial). Experimentally, the study of these cases has several
economic efforts because of the high cost of carrying out all experiments. In this sense,
computational chemistry is beginning to become a useful tool for designing and
developing new nanostructures with the possible application as drug carriers and
biosensors, with less economic resources. In literature, several works evidence the
usefulness of computational chemistry in this area, promoting the proposal of new
nanomaterials with peculiar characteristics.
In this regard, the present chapter shows an overview of the study of drug carriers and
biosensors from an adsorption process point of view. Also, some adsorbent materials
are exemplified, as well as the main interactions present at the adsorbate-adsorbent
complex formation. Later, a bridge between computational chemistry and the
adsorption phenomena is highlighted, as well as some electronic parameters in the
framework of the density functional theory useful in these studies. Finally, two cases
are represented: the application of molecular modeling for the study of drug-carrier
nanostructures, and the design and modeling of biosensors based on nanostructures.
Keywords: Adsorption, Biosensors, Drug Delivery, Density Functional Theory, Drug Carriers, Molecular Modeling, Nanostructures.
