Chemoinformatic Database Building and In Silico Hit-Identification of Potential Multi-Targeting Bioactive Compounds Extracted from Mushroom Species

Summary

This research used computer modeling to study natural compounds found in mushrooms and their potential to treat multiple diseases simultaneously. Instead of looking for compounds that target just one disease pathway, the researchers identified mushroom compounds that could potentially work on multiple disease targets at once. This approach could lead to more effective treatments with fewer side effects. Impacts on everyday life: • Could lead to new medicines derived from mushrooms to treat complex diseases like cancer and Alzheimer’s • May help develop functional foods using medicinal mushrooms for disease prevention • Could reduce the number of different medications needed to treat certain conditions • Demonstrates the untapped potential of mushrooms as sources of therapeutic compounds • Provides scientific backing for traditional uses of medicinal mushrooms

Background

Mushrooms contain natural compounds that can be used for both nutritive and medicinal properties, including antimicrobial, antiviral, antitumor, anti-allergic, immunomodulation, anti-inflammatory, anti-atherogenic, hypoglycemic, hepatoprotective and antioxidant effects. Scientific interest in natural compounds from fungi is increasing due to their pharmacological/biological activity, though their mechanisms of action are often unknown or not well understood.

Objective

To create a chemical database of compounds extracted from both edible and non-edible mushrooms and virtually screen them against 43 macromolecular targets to provide molecular descriptions of ligand/multi-target recognition. This aims to understand the polypharmacological profile of fungal extracts and suggest strategies for designing new multi-target agents.

Results

Several compounds showed promising multi-target binding potential: Inotopyrrole, ganomycin B, hericenol A and erinacerin P showed affinity for anticancer targets. Illudacetalic acid and pterulinic acid demonstrated binding to inflammatory targets. Cordysinin A and pterulone exhibited affinity for neurodegenerative disease targets. O-xylotocopherol showed binding to metabolic disorder targets. Perlolyrine demonstrated broad affinity across inflammatory and neurodegenerative targets.

Conclusion

The study identified multiple mushroom-derived compounds with theoretical binding affinity to various therapeutic targets involved in complex diseases. The findings support moving from single-target to multi-target drug discovery approaches. The database and screening results provide a foundation for future in vitro and in vivo testing of promising compounds for developing functional foods or medicines to treat chronic diseases.
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