title: The first de novo-designed antagonists of the human NK(2) receptor.
abstract: The de novo molecular design program SPROUT has been used in conjunction with a molecular model to produce a molecular template for a new class of NK(2) receptor antagonist. An efficient, stereocontrolled synthesis of a small series of molecules, designed to test the validity of this template, was developed. Competition assays using recombinant human NK(2) receptor support the structural requirements of this new designed molecular template.
authors.affiliation: School of Chemistry, and Department of Biochemistry and Molecular Biology, University of Leeds, Leeds LS2 9JT, UK.
authors.forename: Mohammed A
authors.initials: MA
authors.lastname: Ali
authors.forename: Nirmala
authors.initials: N
authors.lastname: Bhogal
authors.forename: John B C
authors.initials: JB
authors.lastname: Findlay
authors.forename: Colin W G
authors.initials: CW
authors.lastname: Fishwick
mesh_terms: D001665:Binding Sites; D004148:Dioxolanes / Q000138:chemical synthesis* / Q000737:chemistry; D015195:Drug Design; D005663:Furans / Q000138:chemical synthesis* / Q000737:chemistry; D006801:Humans; D008958:Models, Molecular; D018041:Receptors, Neurokinin-2 / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D012984:Software; D013237:Stereoisomerism
chemical_list: D004148:Dioxolanes; D005663:Furans; D018041:Receptors, Neurokinin-2; C010962:formal glycol