| Autor: |
Corso, G., Alisi, M. A., Cazzolla, N., Coletta, I., Furlotti, G., Garofalo, B., Mangano, G., Mancini, F., Vitiello, M., Ombrato, Rosella |
| Zdroj: |
Molecular Informatics; September 2016, Vol. 35 Issue: 8-9 p358-368, 11p |
| Abstrakt: |
We present here the development of a novel virtual screening protocol combining Structure‐based and Ligand‐based drug design approaches for the identification of mousemPGES‐1 inhibitors. We used the existing[] 3D structural data of the murineenzyme to hypothesize the inhibitors binding mode, which was the starting point for docking simulations, shape screening, and pharmacophore hypothesis screening. The protocol allowed the identification of 16 mousemPGES‐1 inhibitors with low micromolar activity, which, notably, also inhibit the humanenzyme in the same concentration range. The inhibitors predicted binding mode is expected to be the base for the rational drug design of new potent dual species inhibitors of humanand murinemPGES‐1. |
| Databáze: |
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