DFT Study in Drug Delivery System

Dear Colleagues,

Drug delivery systems (DDSs) have attracted increasing attention in recent years owing to their capacity to assist in overcoming the low solubility, undesired tissue distribution, lack of selectivity, and poor pharmacokinetics of certain drugs. Hence, extensive research has been carried out to develop new DDSs for controlled drug delivery to the targeted sites in human body. With the development of nanotechnology, various nanomaterials have been employed as promising nanocarriers for various drugs, including anticancer, anti-inflammatory, antiviral, and antituberculosis treatments. Such nanomaterials include carbon-based nanomaterials (such as nanoribbons, nanotubes, graphene, fullerenes, and graphdiyne), BN nanomaterials, metal organic framworks (MOF), nanoparticles, nanoclusters, and so on.

Density functional theory (DFT) plays an important role in the development of novel high-performance DDSs. DFT calculations are widely used to assess the electronic properties, chemical stability, reactivity, and sensitivity properties of drug carriers. In particular, DFT studies can provide important information on predicting the adsorption sites of drugs, the adsorption energies (E_ads) of drugs on nanocarriers, the interacting nature between drug molecules and carriers, etc. These DFT investigations can offer broad possibilities for the design and screening of nanocarriers for drug delivery.

This Special Issue is dedicated to collecting the latest DFT studies on novel drug delivery systems. We invite authors to submit original research or review articles on topics including DFT studies on the design and charaterization of different DDSs, the interaction between drugs and various nanomaterials, drug sensing, the behaviour of DDSs in solvents, and the reaction of DDSs with biomolecules.

Dr. Wei-Ming Sun
Guest Editor

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• drug delivery systems
• density functional theory (DFT)
• drug carriers
• antitumor drugs
• theoretical computation
• sensors
• adsorption energy