ReviewInternational journal of molecular sciences2025
Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.
Review in International journal of molecular sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Targeted HA@Que-Mn nanozymes alleviate postherpetic neuralgia by modulating neuroinflammation.Materials today. Bio · 2026Article
- Metal-decorated graphdiyne nanocarriers for favipiravir delivery: a DFT investigation.Nanoscale advances · 2026Article
- Therapeutic Innovation from Plant-Derived Thai Herbal Extracts: α-Glucosidase Inhibitory Activity, Mechanistic Insights and Formulation Potential of the Selected Thai Rejuvenation Remedy.Life (Basel, Switzerland) · 2026Article
- Toxicological investigation of mycotoxin contaminants and antibiotic residues associated with the poultry industry and their impact on human health.RSC advances · 2026Article
- Multimodal computational discovery of MvfR inhibitors targeting quorum sensing in multi-drug-resistant Pseudomonas aeruginosa.Scientific reports · 2026Article
- First-principles investigation of aspirin, paracetamol, and ibuprofen adsorption on triquinoxalinylene and benzoquinone-based covalent organic framework.Scientific reports · 2026Article
- Design, characterization, DFT studies, and molecular docking of new benzofuran-pyrazol-acrylamide hybrids as insecticidal agents against Spodoptera littoralis and Tribolium castaneum.Scientific reports · 2026Article
- Microwave assisted synthesis and antimicrobial evaluation of novel Thiazolidinedione pyrrole hybrids with antiviral potential and comprehensive computational modeling studies.Scientific reports · 2026Article
- Advancing the Frontiers: Contemporary Achievements and Future Directions in Density Functional Theory Calculations.Molecules (Basel, Switzerland) · 2026Article
- Steroids fromMolecular biology research communications · 2026Article
- A highly potent compound W-1-32 targeting XIAP protein inhibits proliferation and metastasis of esophageal squamous cell carcinoma.Frontiers in pharmacology · 2026Article
- Synthesis, characterization, andFrontiers in chemistry · 2026Article
- Transcending Nano-Encapsulation: Engineering Campesterol-Loaded Shellac-PLGA Nanosystem for Breast Cancer Therapy Supported by DFT and Molecular Docking.International journal of nanomedicine · 2026Article
- DFT supported computational insights into Withaferin A structure and its binding interaction with Hsp90.Scientific reports · 2025Article
- Computational study on QSAR modeling, molecular docking, and ADMET profiling of pyrazole-modified catalpol derivatives as prospective dual inhibitors of VEGFR-2/BRAF V600E.Journal of computer-aided molecular design · 2025Article
- Synthesis, Physicochemical Characterization, and Biocidal Evaluation of Three Novel Aminobenzoic Acid-Derived Schiff Bases Featuring Intramolecular Hydrogen Bonding.International journal of molecular sciences · 2025Article
- The surface and micellar properties of ethanolamine based surface active ionic liquids in the presence of drug aspirin.Scientific reports · 2025Article
- Under ONIOM Layers: Analysis of BCR-ABL Enzyme Inhibitors Through Bond-Critical Points and Natural Orbitals.Molecules (Basel, Switzerland) · 2025Article
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- A Risk-Based Framework for Hospital Compounding: Integrating Degradation Mechanisms and Predictive Toxicology.Pharmaceutics · 2025Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This review systematically examines the pivotal applications of the Density Functional Theory (DFT) in drug formulation design, emphasizing its capability to elucidate molecular interaction mechanisms through quantum mechanical calculations. By solving the Kohn-Sham equations with precision up to 0.1 kcal/mol, DFT enables accurate electronic structure reconstruction, providing theoretical guidance for optimizing drug-excipient composite systems. In solid dosage forms, DFT clarifies the electronic driving forces governing active pharmaceutical ingredient (API)-excipient co-crystallization, predicting reactive sites and guiding stability-oriented co-crystal design. For nanodelivery systems, DFT optimizes carrier surface charge distribution through van der Waals interactions and π-π stacking energy calculations, thereby enhancing targeting efficiency. Furthermore, DFT combined with solvation models (e.g., COSMO) quantitatively evaluates polar environmental effects on drug release kinetics, delivering critical thermodynamic parameters (e.g., ΔG) for controlled-release formulation development. Notably, DFT-driven co-crystal thermodynamic analysis and pH-responsive release mechanism modeling substantially reduce experimental validation cycles. While DFT faces challenges in dynamic simulations of complex solvent environments, its integration with molecular mechanics and multiscale frameworks has achieved computational breakthroughs. This work offers interdisciplinary methodology support for accelerating data-driven formulation design.
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