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Virtual Screening of Cablin Patchouli Herb as a Treatment for Heat Stress: A Study Based on Network Pharmacology,
Yan Xu1, Lizhong Ding2, Zhongtian Wang1
1Changchun University of Chinese Medicine, Changchun, 130117, China.
Abstract:
Heat-related diseases have long been known to damage the structure and function of essential macromolecules such as proteins, lipids, and nucleic acids, thereby compromising the integrity of cells and tissues and the physiological functions of the entire organism. Heat stress is the physical discomfort caused by overheating the body and is also the initial manifestation of heat-related diseases. Cablin patchouli herb (CPB) has been used in China for two thousand years and has been used to treat heat stress, but to date, no related mechanistic research is available. In this study, KEGG and PPI networks and the TCMSP and GEO databases were used to explore the components of CPB in relation to heat stress: quercetin, genkwanin, irisolidone, 3,23-dihydroxy-12-oleanen-28-oic acid, and quercetin 7-O-β-D-glucoside. The targets identified were EGFR, NCOA1, FOS, HIF1A, NFKBIA, and NCOA2; these proteins were verified by molecular docking and experimental verification. In short, our research represents the first report on the use of the traditional Chinese medicine CPB to treat heat stress and thus has pioneering significance.
Insights
This study reveals the mechanisms behind Cablin patchouli herb (CPB) for treating heat stress. Researchers identified key compounds and protein targets, offering scientific validation for this traditional Chinese medicine.
Area of Science:
- Traditional Chinese Medicine
- Molecular Biology
- Biochemistry
Background:
- Heat-related diseases damage macromolecules, compromising cellular and organismal integrity.
- Heat stress, a precursor to heat-related diseases, causes physical discomfort due to overheating.
- Cablin patchouli herb (CPB) has a 2000-year history in China for treating heat stress, yet lacks mechanistic research.
Purpose of the Study:
- To elucidate the underlying mechanisms of Cablin patchouli herb (CPB) in mitigating heat stress.
- To identify the active components of CPB and their molecular targets relevant to heat stress.
- To provide scientific validation for the traditional use of CPB.
Main Methods:
- Utilized KEGG and PPI networks, alongside TCMSP and GEO databases, to analyze CPB components and targets.
- Identified key compounds: quercetin, genkwanin, irisolidone, 3,23-dihydroxy-12-oleanen-28-oic acid, and quercetin 7-O-β-D-glucoside.
- Employed molecular docking and experimental verification to confirm protein targets: EGFR, NCOA1, FOS, HIF1A, NFKBIA, and NCOA2.
Main Results:
- Identified five active compounds in CPB with potential to treat heat stress.
- Determined six key protein targets (EGFR, NCOA1, FOS, HIF1A, NFKBIA, NCOA2) modulated by CPB components.
- Molecular docking and experimental data corroborated the interactions between CPB compounds and identified targets.
Conclusions:
- This research provides the first mechanistic insight into the use of Cablin patchouli herb (CPB) for heat stress.
- The findings validate the therapeutic potential of CPB in managing heat-related conditions.
- This study pioneers the scientific understanding of a long-standing traditional remedy.
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