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Multi-targeted natural products evaluation based on biological activity prediction with PASS
Alexey Lagunin1, Dmitry Filimonov, Vladimir Poroikov
1Institute of Biomedical Chemistry of Russian Academy Medical Science, Moscow, Russia.
Current Pharmaceutical Design
|March 13, 2010
Summary
Natural products inspire drug discovery by offering complex structures for multitargeted actions. Computational tools like PASS and PharmaExpert predict these effects, aiding in the development of safer, more potent pharmaceuticals.
Area of Science:
- Medicinal Chemistry
- Pharmacology
- Computational Biology
Background:
- Natural products have historically been vital in folk medicine and remain a significant source for novel drug discovery.
- The complexity of natural compounds allows for modulation of diverse biological targets, often resulting in multitargeted actions.
- Developing safer and more potent pharmaceuticals necessitates understanding the potential multiple effects of natural products.
Purpose of the Study:
- To evaluate the biological activity and multitargeted effects of natural compounds using computational methods.
- To demonstrate the application of the PASS (Predictive System for Assessing Substances) and PharmaExpert software in drug discovery.
- To showcase the utility of these computational tools in selecting promising pharmaceutical leads.
Main Methods:
- Utilized the PASS software to predict over 3500 pharmacotherapeutic effects, mechanisms of action, metabolic interactions, and toxicities based on molecular structures.
- Employed PharmaExpert software to analyze PASS predictions, focusing on compounds with multiple mechanisms of action, activity-activity relationships, and drug-drug interactions.
- Applied these computational methods to analyze natural compounds, including marine sponge alkaloids and lupane group triterpenoids, and their derivatives.
Main Results:
- Demonstrated the capability of PASS and PharmaExpert in predicting multitargeted actions of natural products.
- Successfully applied the software to evaluate the biological activity spectra of St. John's Wort constituents.
- Showcased the generation of combinatorial libraries and selection of potential pharmaceutical leads with desired properties.
Conclusions:
- Computational methods, specifically PASS and PharmaExpert, are effective tools for evaluating the complex, multitargeted actions of natural products.
- These tools facilitate the rational design of pharmaceuticals by predicting synergistic, antagonistic, and additive effects.
- The application of these computer-aided methods accelerates the identification of promising natural product-derived drug candidates.
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