ArticleJournal of molecular modeling2021
Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes-a DFT study.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 13 citations in OpenAlex.
- Design of Poly-Catechol Biodynamers for Potentiation of Antibiotic Efficacy against Drug-Resistant Bacteria.Biomacromolecules · 2026Article
- The Crucial Role of Noncovalent Interactions in PLGA Nanoparticles: Impact on Carvacrol/ACS omega · 2026Article
- Advancements in Wearable and Implantable BioMEMS Devices: Transforming Healthcare Through Technology.Micromachines · 2025Review
- Diffusion of curcumin in PLGA-based carriers for drug delivery: a molecular dynamics study.Journal of molecular modeling · 2024Article
- Review
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Density functional calculations are performed to study the molecular structure, interactions, and antimicrobial activity of curcumin-poly lacto glycolic acid (Cur-PLGA) complexes. The calculations are performed on curcumin (Cur), glycolic acid (SSC and AAT conformers), lactic acid (LA), Cur-SSC, Cur-AAT, Cur-LA, and Cur-PLGA complexes using dispersion corrected M06-2X functional with 6-31 + G* basis set. The condensed Fukui functions of Cur are calculated to identify the favorable reactive sites. Inter- and intramolecular H-bond interactions are analyzed in detail through natural bond orbital, Atoms in Molecule, and Reduced density gradient analyses. The interaction energy values indicate that the interaction between Cur and AAT is stronger than the other studied complexes. Further, our calculations show that the PLGA interacted with Cur is having lower LUMO energy and density values. This indicates that the antimicrobial activity is high in this complex.
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Registered trials
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