Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water
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,...
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Nature Portfolio
2024-11-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-024-79582-x |
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| author | Motahareh Gazmeh Maryam Khajenoori Sadegh Yousefi-Nasab Ali Haghighi Asl |
| author_facet | Motahareh Gazmeh Maryam Khajenoori Sadegh Yousefi-Nasab Ali Haghighi Asl |
| author_sort | Motahareh Gazmeh |
| collection | DOAJ |
| description | 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%. |
| format | Article |
| id | doaj-art-dc01cface8c048f6a9d3a94ecc3695e6 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-dc01cface8c048f6a9d3a94ecc3695e62024-11-17T12:29:43ZengNature PortfolioScientific Reports2045-23222024-11-011411910.1038/s41598-024-79582-xMolecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical waterMotahareh Gazmeh0Maryam Khajenoori1Sadegh Yousefi-Nasab2Ali Haghighi Asl3Faculty of Chemical, Petroleum and Gas Engineering, Semnan UniversityFaculty of Chemical, Petroleum and Gas Engineering, Semnan UniversityMaterials and Nuclear Fuel Research School, Nuclear Science and Technology Research InstituteFaculty of Chemical, Petroleum and Gas Engineering, Semnan UniversityAbstract 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%.https://doi.org/10.1038/s41598-024-79582-xExtractionCurcuma longa L.Subcritical waterMolecular dynamics simulation |
| spellingShingle | Motahareh Gazmeh Maryam Khajenoori Sadegh Yousefi-Nasab Ali Haghighi Asl Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water Scientific Reports Extraction Curcuma longa L. Subcritical water Molecular dynamics simulation |
| title | Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water |
| title_full | Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water |
| title_fullStr | Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water |
| title_full_unstemmed | Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water |
| title_short | Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water |
| title_sort | molecular dynamics simulation of extraction of curcuma longa l extract using subcritical water |
| topic | Extraction Curcuma longa L. Subcritical water Molecular dynamics simulation |
| url | https://doi.org/10.1038/s41598-024-79582-x |
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