ArticleACS omega2023
First-Principles Study of the Dispersion Effects in the Structures and Keto-Enol Tautomerization of Curcumin.
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers, 1 of them a synthesis that pooled it.
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Who cites it
6 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Reactivity of Curcumin: Theoretical Insight from a Systematic Density Functional Theory-Based Review.International journal of molecular sciences · 2025Pooled it
- Photophysical and Photochemical Properties of a Curcumins Family: A Combined Computational and Experimental Investigation.ACS omega · 2026Article
- Probing curcumin reactive conformers in keto-enol tautomerization enhanced by clustering with t-SNE.Journal of molecular modeling · 2026Article
- Two Drug-Drug Co-Amorphous Systems of Curcumin and Berberine Hydrochloride/Palmatine Hydrochloride with Improved Physicochemical Properties and Multifunctional Activities.Pharmaceutics · 2025Article
- The Role of Noncovalent Interactions in the Infrared Spectra of Lignin Model Compounds: A DFT Study.Molecules (Basel, Switzerland) · 2025Article
- Curcumin Electroanalysis at a Disposable Graphite Electrode.Biosensors · 2025Article
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Noncovalent interactions, such as dispersion, play a significant role in the stability of flexible molecules, such as curcumin. This study revealed the importance of dispersion correction in the structure and keto-enol tautomerization of curcumin, which has rarely been addressed in computational studies. We rigorously constructed all possible unique curcumin conformers in the enol and keto forms within the first-principles framework. Regardless of the different environments, we carefully explained the agreement between the computational geometry (in the gas phase) and the experimental measurement (in the polymorph) by using dispersion correction. The calculation results for the aqueous solution of conformational abundance, thermochemistry, and reaction kinetics support the experimental observations after considering the dispersion correction. The study also suggests a water-catalyzed mechanism for keto-enol tautomerization, where dispersion correction plays a role in decreasing the energy barrier and making the keto form thermochemically and kinetically favorable. Our results could be helpful in future computational studies to find a method for increasing the aqueous solubility of curcumin; hence, the potential of curcumin as a multifunctional medicine can be fully achieved.
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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.