Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water.

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  • Additional Information
    • Source:
      Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE
    • Publication Information:
      Original Publication: London : Nature Publishing Group, copyright 2011-
    • Subject Terms:
      Curcuma*/chemistry ; Molecular Dynamics Simulation* ; Plant Extracts*/chemistry ; Water*/chemistry; Curcumin/chemistry ; Hydrogen Bonding ; Solvents/chemistry ; Temperature ; Antioxidants/chemistry ; Antioxidants/isolation & purification ; Antioxidants/pharmacology
    • Abstract:
      Humans have utilized plants for various purposes, including sustenance and medical treatment for millennia. Researchers have extensively investigated medicinal plants' potential in drug development, spurred by their rich array of chemical compounds. Curcumin, a valuable bioactive compound, is extracted from Turmeric, known by the scientific name Curcuma Longa L. Notably, curcumin boasts potent antioxidant and anti-inflammatory properties, making it a promising candidate for treating cancer and other microbial diseases. Therefore, the simulation study of the extraction of this important medicinal compound by water, which is a green solvent, was carried out. This study employed molecular dynamics simulation for the first time to explore the extraction of Curcuma Longa L. extract using subcritical water. The simulations were carried out at constant pressure and different temperatures, using the Compass force field in the Lammps simulation package. The findings revealed an increase in the amount of Curcuma longa extract with rising temperature, indicating a weakening of hydrogen bonds in water molecules. Water lost its polar state with increasing temperature and became a suitable non-polar solvent for extracting non-polar compounds. The average absolute relative deviation (AARD) for calculated and simulated density data was 6.45%.
      Competing Interests: Competing interests The authors declare no competing interests.
      (© 2024. The Author(s).)
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    • Contributed Indexing:
      Keywords: Curcuma longa L.; Extraction; Molecular dynamics simulation; Subcritical water
    • Accession Number:
      0 (Plant Extracts)
      059QF0KO0R (Water)
      IT942ZTH98 (Curcumin)
      856YO1Z64F (turmeric extract)
      0 (Solvents)
      0 (Antioxidants)
    • Publication Date:
      Date Created: 20241113 Date Completed: 20241113 Latest Revision: 20241116
    • Publication Date:
      20241116
    • Accession Number:
      PMC11561237
    • Accession Number:
      10.1038/s41598-024-79582-x
    • Accession Number:
      39537784