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Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

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Published on: April 13, 2022

Probing chemical space with alkaloid-inspired libraries.

Michael C McLeod¹, Gurpreet Singh¹, James N Plampin¹

¹Department of Medicinal Chemistry, Delbert M. Shankel Structural Biology Center, University of Kansas, 2034 Becker Drive, Lawrence, Kansas 66047, USA.

Nature Chemistry

|January 24, 2014

Summary

Researchers created a screening library of 686 new compounds from natural alkaloids to aid drug discovery. These sp(3)-rich molecules are ideal starting points for identifying new drug probes and medicines.

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Area of Science:

Medicinal Chemistry
Natural Product Chemistry
Drug Discovery

Background:

Small-molecule library screening is crucial for probe and drug discovery.
Bioactive natural products offer complex, sp(3)-rich scaffolds for library development.

Purpose of the Study:

To construct a screening library based on diverse, biologically active alkaloid scaffolds.
To generate novel compounds with drug-like properties for screening.

Main Methods:

Utilized representative structures from four alkaloid families (Stemonaceae, cyclindricine, lepadiformine, lupin, Amaryllidaceae) as scaffolds.
Developed enabling chemical methods for scaffold preparation and diversification.
Synthesized 686 new compounds.

Main Results:

Successfully constructed a screening library of 686 novel compounds.
The library's scaffolds were based on natural products or close derivatives.
The compounds exhibited high sp(3) content and were rule-of-five compliant, similar to natural products.

Conclusions:

The developed library provides a valuable resource for small-molecule screening in drug discovery.
The approach leverages the structural advantages of natural products for generating drug-like chemical matter.
This work facilitates the identification of new bioactive probes and drug leads.