title: Structural comparison of NK2 receptor agonists and antagonists.
abstract: The conformational space of two NK2 receptor agonists and a new potent antagonist has been sampled by the simulated annealing technique. Low-energy conformers were obtained, which were compared with respect to their key residues, namely phenylalanine, leucine and methionine. The hypothesis is that they share part of the binding site on the receptor.
authors.affiliation: Menarini Research, Florence, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Giolitti
authors.forename: C A
authors.initials: CA
authors.lastname: Maggi
mesh_terms: D000595:Amino Acid Sequence; D015195:Drug Design; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D015288:Neurokinin A / Q000031:analogs & derivatives / Q000737:chemistry; D015287:Neurokinin B / Q000737:chemistry; D010446:Peptide Fragments / Q000737:chemistry; D011487:Protein Conformation; D018041:Receptors, Neurokinin-2 / Q000819:agonists* / Q000037:antagonists & inhibitors*; D013373:Substance P / Q000737:chemistry; D015320:Tachykinins / Q000737:chemistry / Q000494:pharmacology; D013816:Thermodynamics
chemical_list: D010446:Peptide Fragments; D018041:Receptors, Neurokinin-2; D015320:Tachykinins; C068031:neurokinin A (3-10), lysyl(3)-glycyl(8)-R-lactam-leucine(9)-; D013373:Substance P; D015288:Neurokinin A; D015287:Neurokinin B