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Shafiei Y, Fazeli-Nasab B, Salehi Sardoei A. Bioinformatics analysis of the fungal volatile and non-volatile compounds effects on ethylene and salicylic acid biosynthesis in ISR and SAR mechanisms. pbp 2026; 8 (4)
URL: http://pbp.medilam.ac.ir/article-1-427-en.html
URL: http://pbp.medilam.ac.ir/article-1-427-en.html
1- Pharmaceutical Sciences Research Center, Health Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran
2- Department of Agronomy and Plant Breeding, Agriculture Institute, Research Institute of Zabol, Zabol, Iran ,bfazelinasab@gmail.com
3- Crop and Horticultural Science Research Department, South Kerman Agricultural and Natural Resources Research and Education Center, AREEO, Jiroft, Iran
2- Department of Agronomy and Plant Breeding, Agriculture Institute, Research Institute of Zabol, Zabol, Iran ,
3- Crop and Horticultural Science Research Department, South Kerman Agricultural and Natural Resources Research and Education Center, AREEO, Jiroft, Iran
Abstract: (16 Views)
Objective: This study used in silico methods to explore the physicochemical properties, pharmacokinetic profiles, and molecular interactions of certain fungal-derived compounds with important enzymes in the ethylene and salicylic acid biosynthesis pathways. These enzymes include ACC Synthase (ACS), ACC Oxidase (ACO), Isochorismate Synthase (ICS), and Phenylalanine Ammonia-Lyase (PAL), all known to be involved in plant defense mechanisms triggered by bioactive secondary metabolites produced by Plant Growth-Promoting Fungi (PGPFs).
Methods: Volatile and non-volatile PGPF compounds were obtained from PubChem. SwissADME calculated physicochemical properties, while PlantCyc mapped the ethylene and salicylic acid pathways. Avogadro optimized 3D structures for docking using AutoDock-4.2.6, and PyMOL/AutoDockTools analyzed binding energies and interactions. PDBsum evaluated the effects of the compounds on ISR/SAR-related gene expression and stress responses.
Results: Physicochemical analysis showed that bioactive compounds from Plant Growth-Promoting Fungi have a variety of molecular properties. β-caryophyllene, farnesol, and lovastatin were found to be highly lipophilic (XLogP > 4), indicating good membrane permeability, while hydrophilic compounds like glutathione displayed increased solubility in water. Pharmacokinetic evaluation supported these findings, with most compounds showing minimal inhibition of cytochrome P450, indicating safety. Molecular docking simulations revealed that verrucarin A had the strongest binding affinity to ACC Oxidase (−7.06 kcal/mol) and Phenylalanine Ammonia-Lyase (−8.52 kcal/mol), while abscisic acid showed strong interactions with ACC Synthase (−6.52 kcal/mol) and Isochorismate Synthase (−8.5 kcal/mol). Pathway simulations identified ACC Synthase, ACC Oxidase, Isochorismate Synthase, and Phenylalanine Ammonia-Lyase as key regulatory points in the biosynthesis of ethylene and salicylic acid.
Conclusion: These findings show that compounds derived from PGPF can alter plant defense pathways through precise enzyme interactions, establishing a biochemical basis for sustainable agricultural practices.
Methods: Volatile and non-volatile PGPF compounds were obtained from PubChem. SwissADME calculated physicochemical properties, while PlantCyc mapped the ethylene and salicylic acid pathways. Avogadro optimized 3D structures for docking using AutoDock-4.2.6, and PyMOL/AutoDockTools analyzed binding energies and interactions. PDBsum evaluated the effects of the compounds on ISR/SAR-related gene expression and stress responses.
Results: Physicochemical analysis showed that bioactive compounds from Plant Growth-Promoting Fungi have a variety of molecular properties. β-caryophyllene, farnesol, and lovastatin were found to be highly lipophilic (XLogP > 4), indicating good membrane permeability, while hydrophilic compounds like glutathione displayed increased solubility in water. Pharmacokinetic evaluation supported these findings, with most compounds showing minimal inhibition of cytochrome P450, indicating safety. Molecular docking simulations revealed that verrucarin A had the strongest binding affinity to ACC Oxidase (−7.06 kcal/mol) and Phenylalanine Ammonia-Lyase (−8.52 kcal/mol), while abscisic acid showed strong interactions with ACC Synthase (−6.52 kcal/mol) and Isochorismate Synthase (−8.5 kcal/mol). Pathway simulations identified ACC Synthase, ACC Oxidase, Isochorismate Synthase, and Phenylalanine Ammonia-Lyase as key regulatory points in the biosynthesis of ethylene and salicylic acid.
Conclusion: These findings show that compounds derived from PGPF can alter plant defense pathways through precise enzyme interactions, establishing a biochemical basis for sustainable agricultural practices.
Keywords: ACC Synthase, ACC Oxidase, Isochorismate Synthase, Phenylalanine Ammonia-Lyase, Volatile Organic Compounds
Type of Study: Research |
Subject:
Biotechnology
Received: 2026/07/11 | Accepted: 2026/07/22 | Published: 2026/09/19
Received: 2026/07/11 | Accepted: 2026/07/22 | Published: 2026/09/19
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