Anti-Inflammatory Activity-Guided Isolation and In Silico Validation of Turmeric (Curcuma longa L.) Phytochemicals
Uvaniskanova Z. Hafez-Ghoran S. Ikhlas Abdjan M. Mountessou B.Y.G. Taktaz F. Mulya F. Seitimova G.A. Iqbal Choudhary M.
December 2025Multidisciplinary Digital Publishing Institute (MDPI)
Foods
2025#14Issue 24
Turmeric (Curcuma longa L., Zingiberaceae) is a widely consumed spice and functional food valued for its bioactive constituents. Using an activity-guided strategy, this study identified the dichloromethane fraction as the most potent anti-inflammatory fraction, exhibiting markedly stronger inhibition of reactive oxygen species (ROS) production than ibuprofen (IC50 (Formula presented.) 0.4 vs. 11.2 μg/mL). Bioassay-guided purification yielded bisacurone (1), didemethoxycurcumin (2), and β-turmerone (3), with compounds 1 and 2 reported here for the first time in this fraction. Among them, β-turmerone displayed the strongest anti-inflammatory activity (IC50 = 4.7 μg/mL), consistent with in silico docking and molecular dynamics analyses, revealing greater binding affinity and complex stability with myeloperoxidase (ΔGbind = −20.90 vs. −18.89 kcal/mol for ibuprofen). Gas chromatography–mass spectrometry (GC-MS) profiling revealed a phytochemical profile dominated by turmerones and curlone, correlating with the observed bioactivity. None of the fractions exhibited acute toxicity in brine shrimp lethality assays, indicating a favorable preliminary safety profile. Our findings demonstrate the value of activity-guided isolation combined with computational validation for identifying turmeric-derived bioactives with promising nutraceutical potential, warranting further in vivo evaluation.
anti-inflammatory activity , bioassay-guided isolation , Curcuma longaL , dynamic simulations , β-turmerone
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Faculty of Chemistry and Chemical Technology, Al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
Laboratory for Functional Foods and Human Health, Center for Excellence in Post-Harvest Technologies, North Carolina Research Campus, North Carolina Agricultural and Technical State University, 500 Laureate Way, Kannapolis, 28081, NC, United States
H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences (ICCBS), University of Karachi, Karachi, 75270, Pakistan
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Surabaya, Surabaya, 60213, Indonesia
Department of Chemistry, Higher Teacher Training College, University of Yaoundé I, P.O. Box 47, Yaoundé, Cameroon
Nanotechnology Engineering, Faculty of Advanced Technology and Multidiscipline, Airlangga University, Surabaya, 60115, Indonesia
Dr. Panjwani Center for Molecular Medicine and Drug Research (PCMD), International Center for Chemical and Biological Sciences (ICCBS), University of Karachi, Karachi, 75270, Pakistan
Faculty of Chemistry and Chemical Technology
Laboratory for Functional Foods and Human Health
H.E.J. Research Institute of Chemistry
Department of Chemistry
Department of Chemistry
Nanotechnology Engineering
Dr. Panjwani Center for Molecular Medicine and Drug Research (PCMD)
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