COMPUTATIONAL INTERACTION OF ENTOMOPATHOGENIC FUNGAL SECONDARY METABOLITES WITH PROTEINS INVOLVED IN HUMAN XENOBIOTIC DETOXIFICATION
Objective: Entomopathogenic fungi are rich source of secondary metabolites which posses both pharmacological and insecticidal activity. It is essential to assess metabolite toxicity of chemically diverse toxic metabolites of entomopathogenic fungus. Human acetylcholine esterase, cytochrome p450 and glutathione S-transferase are important enzymes involved in human xenobiotic detoxification.
Methods: In this study, in silico interaction of 13 selected secondary metabolites of entomopathogenic fungi with the target human proteins were carried out using Molegro Virtual Docker 4.0.2.
Results: This study reveals serinocyclin-A, have shown highest binding energy (176.07 KJ mol-1) with glutathione S-transferase followed by helvolic acid, cytochalasin B and beauverolide H have shown considerable inhibition among the metabolites tested.
Conclusion: The study concludes that serinocyclin-A, helvonic acid, cytochalasin B and beauverolide among 13 secondary metabolites tested were found to be more toxic and may inhibit the human metabolic pathways.
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