ArticleJournal of molecular modeling2011
Molecular dynamics simulation of drug uptake by polymer.
Article in Journal of molecular modeling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 63 citations in OpenAlex.
- COSMOPharm: Drug-Polymer Compatibility of Pharmaceutical Amorphous Solid Dispersions from COSMO-SAC.Molecular pharmaceutics · 2024Article
- Examine stability polyvinyl alcohol-stabilized nanosuspensions to overcome the challenge of poor drug solubility utilizing molecular dynamic simulation.Scientific reports · 2024Article
- Molecular interaction mechanisms of glycol chitosan self-healing hydrogel as a drug delivery system for gemcitabine and doxorubicin.Computational and structural biotechnology journal · 2022Article
- Influence of lactide vs glycolide composition of poly (lactic-co-glycolic acid) polymers on encapsulation of hydrophobic molecules: molecular dynamics and formulation studies.Journal of materials science. Materials in medicine · 2021Article
- Effect of ZnO-based nanophotocatalyst on degradation of aniline.Journal of molecular modeling · 2021Article
- Molecular engineering of the last-generation CNTs in smart cancer therapy by grafting PEG-PLGA-riboflavin.RSC advances · 2020Article
- Nanoformulation-by-design: an experimental and molecular dynamics study for polymer coated drug nanoparticles.RSC advances · 2020Article
- Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale.Journal of molecular modeling · 2016Article
- Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system.Journal of molecular modeling · 2015Article
- Selective interactions of zein microspheres with different class of drugs: an in vitro and in silico analysis.AAPS PharmSciTech · 2014Article
- Enhanced hybrid search algorithm for protein structure prediction using the 3D-HP lattice model.Journal of molecular modeling · 2013Article
- Investigating the Release of a Hydrophobic Peptide from Matrices of Biodegradable Polymers: An Integrated Method Approach.Polymer · 2013Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug uptake by polymer was modeled using a molecular dynamics (MD) simulation technique. Three drugs--doxorubicin (water soluble), silymarin (sparingly water soluble) and gliclazide (water insoluble)--and six polymers with varied functional groups--alginic acid, sodium alginate, chitosan, Gantrez AN119 (methyl-vinyl-ether-co-malic acid based), Eudragit L100 and Eudragit RSPO (both acrylic acid based)--were selected for the study. The structures were modeled and minimized using molecular mechanics force field (MM+). MD simulation (Gromacs-forcefield, 300 ps, 300 K) of the drug in the vicinity of the polymer molecule in the presence of water molecules was performed, and the interaction energy (IE) between them was calculated. This energy was evaluated with respect to electric-dipole, van der Waals and hydrogen bond forces. A good linear correlation was observed between IE and our own previous data on drug uptake(*) [R² = 0.65, R²adj = 0:65; R²pre = 0:56 and a F ratio of 30.25, P < 0.001; Devarajan et al. (2005) J Biomed Nanotechnol 1:1-9]. Maximum drug uptake by the polymeric nanoparticles (NP) was achieved in water as the solvent environment. Hydrophilic interaction between NP and water was inversely correlated with drug uptake. The MD simulation method provides a reasonable approximation of drug uptake that will be useful in developing polymer-based drug delivery systems.
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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.