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Updated: Aug 3, 2026
Measuring Volatile and Non-volatile Antifungal Activity of Biocontrol Products
Published on: December 5, 2020
Metabolomics and network pharmacology approach to identify potential bioactive compounds from Trichoderma sp. against
Young Ji Choi1, Kandasamy Saravanakumar2, Jae-Hyoung Joo1
1Division of bioresources bank, Honam National Institute of Biological Resources, 99, Gohadoan-gil, Mokpo-si, Jeollanam-do 58762, Republic of Korea.
Abstract:
This study aimed to profile metabolites from five Trichoderma strains and assess their cytotoxic and pharmacological activities, particularly targeting oral squamous cell carcinoma (OSCC). UHPLC-TOF-MS analysis revealed the presence of 25 compounds, including heptelidic acid, viridiol isomers, and sorbicillinol from the different Trichoderma extracts. Pharmacokinetic analysis showed moderate permeability and low interaction with P-glycoprotein, suggesting good drug absorption with minimal interference in cellular uptake. ADME-Tox analysis indicated limited inhibition of cytochrome P450 enzymes, low renal clearance, which are favorable for maintaining therapeutic levels. Toxicity predictions revealed some compounds with potential mutagenicity, but low hepatotoxicity and skin sensitization risks. Network pharmacology identified MAPK1 as a key target for oral cancer, and molecular docking and induced fit docking studies demonstrated strong binding affinities of Trichoderma metabolites, including stachyose and harzianol, to MAPK1. In addition, molecular dynamics (MD) simulations confirmed stable interactions. In vitro studies on NIH3T3 and YD-10B cells showed significant cytotoxicity, particularly with extracts CNU-05-001 (IC50:10.15 µg/mL) and CNU-02-009 (10.00 µg/mL) against YD-10B cells. These findings underscore the potential of Trichoderma metabolites in drug discovery, particularly for cancer therapies.
Insights
Trichoderma fungi produce metabolites with potential anticancer properties. These compounds show promising cytotoxicity against oral squamous cell carcinoma (OSCC) and favorable drug-like properties, warranting further investigation for cancer therapy development.
Area of Science:
- Natural Product Chemistry
- Pharmacology
- Computational Biology
Background:
- Oral squamous cell carcinoma (OSCC) remains a significant global health challenge.
- There is a continuous need for novel therapeutic agents with improved efficacy and reduced side effects.
- Fungal metabolites, particularly from Trichoderma species, are a rich source of bioactive compounds.
Purpose of the Study:
- To profile metabolites from five Trichoderma strains.
- To evaluate their cytotoxic and pharmacological activities against OSCC.
- To investigate their potential as drug leads for cancer therapy.
Main Methods:
- Ultra-High-Performance Liquid Chromatography-Time of Flight-Mass Spectrometry (UHPLC-TOF-MS) for metabolite profiling.
- In silico pharmacokinetic (ADME-Tox) and network pharmacology analyses.
- Molecular docking, induced fit docking, and molecular dynamics (MD) simulations.
- In vitro cytotoxicity assays on NIH3T3 and YD-10B cells.
Main Results:
- Identified 25 compounds, including heptelidic acid, viridiol isomers, and sorbicillinol.
- Pharmacokinetic and ADME-Tox profiles suggest good drug absorption and low drug-drug interaction potential.
- Network pharmacology and docking studies identified MAPK1 as a key target, with strong binding affinities for Trichoderma metabolites.
- Significant in vitro cytotoxicity against YD-10B OSCC cells was observed for specific Trichoderma extracts.
Conclusions:
- Trichoderma metabolites possess promising cytotoxic activities against OSCC.
- Favorable pharmacokinetic and safety profiles suggest therapeutic potential.
- These findings highlight Trichoderma metabolites as valuable candidates for novel anti-OSCC drug discovery.
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