2. Academic Validation
  3. Integrating metabolomics and machine learning to forecast anti-inflammatory and antioxidant activities in D. officinale leaves

Integrating metabolomics and machine learning to forecast anti-inflammatory and antioxidant activities in D. officinale leaves

  • Chin Med. 2026 Jan 6;21(1):8. doi: 10.1186/s13020-025-01282-z.
Guoliang Zhang # 1,  Yuying Zhao # 1,  Chenlei Ru 1,  Guangxin Luo 1,  Zhuping Hong 1,  Jihong Yang 2 3 4,  Zhenhao Li 5 6 7
Affiliations

Affiliations

  • 1 Zhejiang ShouXianGu Botanical Drug Institute, Hangzhou, Zhejiang, China.
  • 2 Zhejiang ShouXianGu Botanical Drug Institute, Hangzhou, Zhejiang, China. [email protected].
  • 3 BoYu Intelligent Health Innovation Laboratory, Hangzhou, Zhejiang, China. [email protected].
  • 4 Zhejiang Key Laboratory of Biological Breeding and Exploitation of Edible and Medicinal Mushrooms, Wuyi, China. [email protected].
  • 5 Zhejiang ShouXianGu Botanical Drug Institute, Hangzhou, Zhejiang, China. [email protected].
  • 6 BoYu Intelligent Health Innovation Laboratory, Hangzhou, Zhejiang, China. [email protected].
  • 7 Zhejiang Key Laboratory of Biological Breeding and Exploitation of Edible and Medicinal Mushrooms, Wuyi, China. [email protected].
  • # Contributed equally.
PMID: 41491962 DOI: 10.1186/s13020-025-01282-z
Abstract

Background: Dendrobium officinale (D. officinale) leaves, rich in bioactive compounds comparable to those in stems, remain underutilized as agricultural byproducts.

Purpose: This study aims to establish an ML (machine learning)-driven metabolomic framework to evaluate seasonal variations in bioactive compounds within D. officinale leaves, identify germplasm-specific pharmacological activities, and determine core components driving anti-inflammatory and antioxidant effects.

Methods: An integrated approach combining dynamic metabolomic profiling (UHPLC-QTOF-MS, RP-HPLC, and UPLC-QqQ-MS), in vitro bioassays (TNF-α/IL-6 suppression assays and ABTS radical scavenging assay), and ML modeling was employed.

Results: Phenolics, Flavonoids, terpenes, and B-vitamins peaked in October-November, while Amino acids accumulated until December. Despite this, July-harvested leaves exhibited maximum anti-inflammatory and antioxidant activity. Random Forest Regression (RFR) models identified vanillic acid 4-β-D-glucoside, schaftoside, and rutin as key bioactive contributors, validated experimentally.

Conclusion: This ML-enhanced metabolomic strategy advances the quality assessment and germplasm optimization of D. officinale leaves by linking dynamic phytochemical profiles to bioactivity. The identification of July as the optimal harvest period and critical bioactive compounds underscores the approach's utility in nutraceutical and pharmaceutical applications, promoting sustainable utilization of agricultural byproducts.

Keywords

D. officinale leaves; Anti-inflammatory; Antioxidant activity; Machine learning; Metabolite dynamic profiling.

Figures
Products