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Virtual High-Throughput Screening for Matrix Metalloproteinase Inhibitors.

Jun Yong Choi¹, Rita Fuerst²

¹Department of Chemistry, The Scripps Research Institute, Jupiter, FL, 33458, USA. jchoi@scripps.edu.

Methods in Molecular Biology (Clifton, N.J.)

|March 17, 2017

Summary

Structure-based virtual screening identified 23 potential inhibitors for matrix metalloproteinase 13 (MMP-13). These diverse small molecules serve as starting points for developing new MMP-13 inhibitors through structure-based molecular design.

Keywords:

Docking Matrix metalloproteinase Structural interaction fingerprints Structure-based virtual screening Zn-chelating inhibitor

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Published on: January 27, 2013

Area of Science:

Medicinal Chemistry
Drug Discovery
Computational Chemistry

Background:

Structure-based virtual screening (SBVS) accelerates hit identification in drug discovery.
Matrix metalloproteinase 13 (MMP-13) is a target for developing inhibitors.
Identifying structurally diverse hits is crucial for drug development.

Purpose of the Study:

To identify small molecule inhibitors of MMP-13 using SBVS.
To discover structurally diverse compounds occupying key MMP-13 binding subsites.
To provide starting points for structure-based molecular design of MMP-13 inhibitors.

Main Methods:

Virtual screening of over ten million compounds.
Utilized Glide docking for structure-based molecular design.
Analyzed structural interaction fingerprints (SIFt) of docked compounds.

Main Results:

Identified 23 potential MMP-13 inhibitors.
The identified compounds exhibit structural diversity.
Compounds were selected based on occupying MMP-13 binding subsites.

Conclusions:

SBVS is effective for identifying diverse MMP-13 inhibitor starting points.
The identified compounds can advance MMP-13 inhibitor development.
This study provides a foundation for structure-based drug design against MMP-13.