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Computer-Assisted Drug Virtual Screening Based on the Natural Product Databases.

Baoyu Yang¹, Jing Mao¹, Bing Gao²

¹Department of Biochemistry and Cell Biology, The School of Life Science, Liaoning University, Shenyang 110036, China.

Current Pharmaceutical Biotechnology

|March 29, 2019

Summary

Natural product databases significantly enhance computer-assisted drug virtual screening. This review highlights their crucial role in discovering new medicines, especially from plants and microorganisms, for future drug development.

Keywords:

Drug discovery microorganism natural product molecular docking natural product database plant natural product traditional chinese medicine virtual screening.

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Area of Science:

Computational chemistry
Pharmacology
Drug discovery

Background:

Computer-assisted drug virtual screening utilizes computer simulations to dock small molecules with protein targets.
Natural product databases are a key resource for drug screening, leveraging compounds derived from nature.

Purpose of the Study:

To review the contributions of natural product databases to drug discovery via virtual screening.
To emphasize the importance of plant, microorganism, and Traditional Chinese medicine databases.

Main Methods:

Review of literature on natural product databases in virtual screening.
Focus on plant-derived compounds, microbial natural products, and Traditional Chinese Medicine resources.
Inclusion of natural product toxicity prediction databases.

Main Results:

Natural product databases are vital for identifying potential drug candidates through virtual screening.
Specific databases reviewed include those for plant natural products, microorganism natural products, and Traditional Chinese Medicine.
Toxicity prediction databases for natural products are also discussed.

Conclusions:

Natural product databases have broad applications in various virtual screening fields.
These databases are predicted to be increasingly important for next-generation drug discovery.