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Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays

Published on: October 23, 2019

Structure-based Virtual Screening Approaches in Kinase-directed Drug Discovery.

David Bajusz¹, Gyorgy G Ferenczy¹, Gyorgy M Keseru¹

¹Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok körútja 2, Budapest 1117, Hungary.

Current Topics in Medicinal Chemistry

|February 28, 2017

Summary

Virtual screening accelerates drug discovery by identifying novel kinase inhibitors. This review details structure-based methods and case studies for various inhibitor types, aiding researchers in developing new kinase-targeted therapies.

Keywords:

Activation segment Covalent docking DFG motif Docking Drug discovery Inhibitor Kinase Structure-based virtual screening hinge

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Area of Science:

Biochemistry
Medicinal Chemistry
Computational Biology

Background:

Protein kinases are crucial drug targets for numerous diseases, including cancer and inflammatory conditions.
Virtual screening (VS) offers a powerful computational approach to identify novel kinase inhibitors.
Understanding kinase function, structure, and inhibition mechanisms is key to drug development.

Purpose of the Study:

To provide a comprehensive overview of structure-based virtual screening for kinase inhibitors.
To illustrate the current state-of-the-art in kinase inhibitor discovery through case studies.
To serve as a practical guide for researchers entering kinase-directed drug discovery.

Main Methods:

Review of protein kinase function, structural features, and inhibitory mechanisms.
Discussion of practical aspects of structure-based virtual screening techniques.
Analysis of case studies for various kinase inhibitor types (Type I-VI).

Main Results:

Structure-based virtual screening has proven effective in discovering novel starting points for kinase inhibitors.
Diverse virtual screening strategies are applicable to different classes of kinase inhibitors, including allosteric and covalent.
Case studies demonstrate the successful application of virtual screening in advancing kinase inhibitor development.

Conclusions:

Virtual screening is an indispensable tool in modern kinase-directed drug discovery.
This review consolidates recent advances and practical insights into structure-based virtual screening for kinase inhibitors.
The presented information aims to facilitate the discovery of novel kinase inhibitors for therapeutic applications.