Special Issue "DFT Study in Drug Delivery System"

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Pharmaceutical Technology".

Deadline for manuscript submissions: 25 March 2024 | Viewed by 404

Special Issue Editor

Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, The School of Pharmacy, Fujian Medical University, Fuzhou 350108, China
Interests: DFT calculations; drug delivery; metallodrugs; supeatom clusters; nonlinear optics; cluster catalysis

Special Issue Information

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 (Eads) 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

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


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

Published Papers

This special issue is now open for submission.
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