Designing new generation of potent inhibitors against membrane-type matrix metalloproteinase-2: A computational effort against multiple myeloma

Designing new generation of potent inhibitors against membrane-type matrix metalloproteinase-2: A computational effort against multiple myeloma
Authors Shohreh Fakhari, Azzurra Stefanucci, Adriano Mollica, Bahram Nikkhoo, Elham Tafsiri,
Ali Jalili, Sako Mirzaie
Publication date 2020/9/1
Journal Journal of Biomolecular Structure and Dynamics
Volume 38
Issue 13
Pages 3879-3891
Publisher Taylor & Francis
Description Matrix metalloproteinases (MMPs) play important roles in cancer progression and, despite their inhibitors have failed in the clinical trials, they have always been considered as suitable targets for the treatment of tumor. We have recently shown that membrane type (MT) 2-MMPs, is selectively expressed in multiple myeloma (MM) cells and mediates the metastatic characteristics of these cells. In this study, we designed efficient inhibitors against MT2-MMP using state-of-art molecular modeling methods. First, the 3D structure of MT2-MMP was predicted. Then, the proposed potent inhibitors against two regions of the catalytic domain of MT2-MMP (active site and MT-LOOP) were identified through molecular docking, QM-MM and molecular dynamics simulations from a set of compounds in Analyticon library, IBS library, Maybridge screening fragment library and drugbank library. Moreover, ADME estimation showed that…
Scholar articles Designing new generation of potent inhibitors against membrane-type matrix metalloproteinase-2: A computational effort against multiple myeloma
S Fakhari, A Stefanucci, A Mollica, B Nikkhoo, E Tafsiri… – Journal of Biomolecular Structure and Dynamics, 2020
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