Details

Autor(en) / Beteiligte

• Lee, J.-Y.
• Cho, H.
• Hwang, E.
• Kim, S.Y.
• Kim, S.

Titel

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

Ist Teil von

• SAR and QSAR in environmental research, 2019-03, Vol.30 (3), p.195-207

Ort / Verlag

England: Taylor & Francis

Erscheinungsjahr

2019

Quelle

Taylor & Francis Journals Auto-Holdings Collection

Beschreibungen/Notizen

• 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.