| Chapter title |
Virtual High-Throughput Screening for Matrix Metalloproteinase Inhibitors
|
|---|---|
| Chapter number | 14 |
| Book title |
Matrix Metalloproteases
|
| Published in |
Methods in molecular biology, March 2017
|
| DOI | 10.1007/978-1-4939-6863-3_14 |
| Pubmed ID | |
| Book ISBNs |
978-1-4939-6861-9, 978-1-4939-6863-3
|
| Authors |
Jun Yong Choi, Rita Fuerst |
| Editors |
Charles A. Galea |
| Abstract |
Structure-based virtual screening (SBVS) is a common method for the fast identification of hit structures at the beginning of a medicinal chemistry program in drug discovery. The SBVS, described in this manuscript, is focused on finding small molecule hits that can be further utilized as a starting point for the development of inhibitors of matrix metalloproteinase 13 (MMP-13) via structure-based molecular design. We intended to identify a set of structurally diverse hits, which occupy all subsites (S1'-S3', S2, and S3) centering the zinc containing binding site of MMP-13, by the virtual screening of a chemical library comprising more than ten million commercially available compounds. In total, 23 compounds were found as potential MMP-13 inhibitors using Glide docking followed by the analysis of the structural interaction fingerprints (SIFt) of the docked structures. |
Mendeley readers
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 11 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 3 | 27% |
| Student > Postgraduate | 1 | 9% |
| Student > Bachelor | 1 | 9% |
| Researcher | 1 | 9% |
| Student > Master | 1 | 9% |
| Other | 0 | 0% |
| Unknown | 4 | 36% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 3 | 27% |
| Biochemistry, Genetics and Molecular Biology | 2 | 18% |
| Agricultural and Biological Sciences | 1 | 9% |
| Veterinary Science and Veterinary Medicine | 1 | 9% |
| Unknown | 4 | 36% |