Structural and molecular modelling studies of antimelanogenic piper-amide TRPM1 antagonists
- Authors
- Lee, J. -Y.; Cho, H.; Hwang, E.; Kim, S. Y.; Kim, S.
- Issue Date
- 4-Mar-2019
- Publisher
- TAYLOR & FRANCIS LTD
- Keywords
- piper-amide; TRPM1; homology modelling; docking; molecular dynamics simulation; field-based pharmacophore modelling
- Citation
- SAR AND QSAR IN ENVIRONMENTAL RESEARCH, v.30, no.3, pp.195 - 207
- Journal Title
- SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- Volume
- 30
- Number
- 3
- Start Page
- 195
- End Page
- 207
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/1697
- DOI
- 10.1080/1062936X.2019.1574894
- ISSN
- 1062-936X
- Abstract
- 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.
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