Prediction of an MMP-1 inhibitor activity cliff using the SAR matrix approach and its experimental validation-Reference-Cited by-同舟云学术

Prediction of an MMP-1 inhibitor activity cliff using the SAR matrix approach and its experimental validation

Published:2020-09-07 Issue:1 Volume:10 Page:
ISSN:2045-2322
Container-title:Scientific Reports
language:en
Short-container-title:Sci Rep

Author:

Asawa Yasunobu,Yoshimori Atsushi,Bajorath Jürgen,Nakamura Hiroyuki

Abstract

AbstractA matrix metalloproteinase 1 (MMP-1) inhibitor activity cliff was predicted using the SAR Matrix method. Compound 4 was predicted as a highly potent activity cliff partner and found to possess 60 times higher inhibitory activity against MMP-1 than the structurally related compound 3. Furthermore, pharmacophore fitting of synthesized compounds indicated that the correctly predicted activity cliff was caused by interactions between the trifluoromethyl group at para position in compound 4 and residue ARG214 of MMP-1.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Springer Science and Business Media LLC

Subject

Multidisciplinary

Link

https://www.nature.com/articles/s41598-020-71696-2.pdf

Reference20 articles.

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