title: [Theoretical conformational analysis of a encephalitogenic peptide molecule and a study of the structure-activity relationship in a series of its analogs].
abstract: Semi-empirical energy calculations are used to determine all low-energy conformations of Trp-containing fragment 113-121 of myelin basic protein (experimental allergic encephalomyelitis inducing peptide). The computed conformations are compared with the results of physico-chemical experiments and data on biological testing of the encephalitogenic peptide analogs. The three computed structures are shown to be in a good agreement with the available experimental evidence. However, additional information is required to predict "biologically active" conformation of encephalitogenic peptide.
authors: V P
authors: VP
authors: Golubovich
authors: L I
authors: LI
authors: Kirnarskiĭ
authors: S G
authors: SG
authors: Galaktionov
mesh_terms: D000818:Animals; D004681:Encephalomyelitis, Autoimmune, Experimental / Q000378:metabolism; D004676:Myelin Basic Protein; D010455:Peptides; D011487:Protein Conformation; D013329:Structure-Activity Relationship; D014364:Tryptophan
chemical_list: D004676:Myelin Basic Protein; D010455:Peptides; D014364:Tryptophan
vernacular_title: Teoreticheskiĭ konformatsionnyĭ analiz molekuly éntsefalitogennogo peptida i issledovanie otnosheniĭ "struktura-aktivnost" v riadu ego analogov.