ReviewPharmaceutics2022
Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview.
Review in Pharmaceutics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 32 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
32 citing papers in PubMed.
- NbRSC advances · 2026Article
- Mechanistic Insights into Moxifloxacin HCl Permeability from Nitrocellulose-Based In Situ Gels via Confocal Imaging and DFT Modeling.AAPS PharmSciTech · 2026Article
- RepurposingACS omega · 2026Article
- Integrated UHPLC-QTOF-MSJournal of computer-aided molecular design · 2026Article
- Computational Study on Potentially Active Antibacterial Compounds in Secondary Metabolites of Extremophilic Microorganisms.ChemistryOpen · 2026Article
- Multifunctional PVC-based metal oxide/graphene composites for high-performance DSSC counter electrodes.Scientific reports · 2026Article
- Advanced polymer-based humidity sensor for aerospace applications implementing ZnO-G: theoretical and experimental study.Scientific reports · 2026Article
- Graph Neural Networks for Polymer Characterization and Property Prediction: Opportunities and Challenges.Journal of chemical information and modeling · 2026Review
- Molecular Docking and MD Modeling Techniques for the Development of Novel ROS1 Kinase Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- In silico evaluation of (benzo)chromeno[3,4-c]pyridine derivative as dual EGFR/HER2 inhibitors for non-small cell lung cancer.Scientific reports · 2026Article
- Experimental and theoretical insights into LDH based on iron for photoelectrochemical water splitting.Scientific reports · 2025Article
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- Determination of bioactive and anti-inflammatory molecules of Thymbra spicata L. from Mardin by GC-MS and LC-Orbitrap HRMS: a DFT, molecular docking, ADMET, biological target and activity study.BMC complementary medicine and therapies · 2025Article
- Technological Advances in Anti-hair Loss and Hair Regrowth Cosmeceuticals: Mechanistic Breakthroughs and Industrial Prospects Driven by Multidisciplinary Collaborative Innovation.Aesthetic plastic surgery · 2025Review
- Computational and Experimental Insights into Tyrosinase and Antioxidant Activities of Resveratrol and Its Derivatives: Molecular Docking, Molecular Dynamics Simulation, DFT Calculation, and In Vitro Evaluation.International journal of molecular sciences · 2025Article
- Advanced strategies to overcome multidrug resistance in cancer therapy: progress in P-glycoprotein inhibitors, drug delivery, and personalized medicine.Investigational new drugs · 2025Review
- Theoretical and experimental investigation of a CuO and graphene embedded polyethylene oxide counter electrode for efficient DSSCs.Scientific reports · 2025Article
- Sulfur/selenium-functionalized benzotriazoles as multifunctional antivirals targeting Zika & Chikungunya.Future medicinal chemistry · 2025Article
- A review for DFT in chemical mechanism of SERS studies.Royal Society open science · 2025Review
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Drug delivery systems transfer medications to target locations throughout the body. These systems are often made up of biodegradable and bioabsorbable polymers acting as delivery components. The introduction of density functional theory (DFT) has tremendously aided the application of computational material science in the design and development of drug delivery materials. The use of DFT and other computational approaches avoids time-consuming empirical processes. Therefore, this review explored how the DFT computation may be utilized to explain some of the features of polymer-based drug delivery systems. First, we went through the key aspects of DFT and provided some context. Then we looked at the essential characteristics of a polymer-based drug delivery system that DFT simulations could predict. We observed that the Gaussian software had been extensively employed by researchers, particularly with the B3LYP functional and 6-31G(d, p) basic sets for polymer-based drug delivery systems. However, to give researchers a choice of basis set for modelling complicated organic systems, such as polymer-drug complexes, we then offered possible resources and presented the future trend.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.