Ontology highlight
ABSTRACT:
SUBMITTER: Zhou Y
PROVIDER: S-EPMC6187415 | biostudies-literature | 2018 Oct
REPOSITORIES: biostudies-literature
ACS medicinal chemistry letters 20181001 10
Here, we predicted the potential halogen bonding interaction between compound <b>2</b> and the 5-hydroxytryptamine 2B (5-HT<sub>2B</sub>) receptor and systematically assessed this interaction via structure-activity relationship analysis and molecular dynamics simulations. A physics-based computational protocol was then developed to further explore the opportunity of "designing in" halogen bonding interactions in structure-based ligand design for the 5-HT<sub>2B</sub> receptor, which not only fac ...[more]