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SAR QSAR Environ Res. 2019 Mar;30(3):195-207. doi: 10.1080/1062936X.2019.1574894. Epub 2019 Feb 18.

Structural and molecular modelling studies of antimelanogenic piper-amide TRPM1 antagonists.

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a College of Pharmacy , Seoul National University , Seoul , Korea.
b Chemical Data-Driven Research Center , Korea Research Institute of Chemical Technology , Daejeon , Korea.
c College of Pharmacy , Gachon University , Incheon , Korea.
d Research Institute of Pharmaceutical Sciences , College of Pharmacy, Seoul National University , Seoul , Korea.


Piper-amides exhibit diverse biological activities, including antimelanogenic effects. In our previous studies, we identified a potent piper-amide derivative that inhibited melanogenesis via the TRPM1 calcium channel. Despite its potential as a therapeutic target, the three-dimensional structure of TRPM1 is still not available. Thus, structure-guided compound design and the discovery of novel inhibitors of melanogenesis have been limited. In the present study, a series of computational methods, including homology modelling, docking, molecular dynamics simulation and field-based pharmacophore modelling, were integrated to explore the structural features of natural piper-amide-like compounds related to the TRPM1 target. These studies suggested the binding mode and provided a 3D pharmacophore model of the ligands, which can be helpful in understanding the TRPM1-ligand interactions at the molecular level and in designing potent antagonists of TRPM1.


TRPM1; docking; field-based pharmacophore modelling; homology modelling; molecular dynamics simulation; piper-amide

[Indexed for MEDLINE]

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