期刊
QSAR & COMBINATORIAL SCIENCE
卷 28, 期 10, 页码 1166-1175出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/qsar.200810164
关键词
Arginine vasopressin analogs; 2-Aminoindane-2-carboxylic acid; Constrained simulated annealing; Receptor-ligand interactions; Molecular docking; Conformation analysis; Bioinformatics
In this work, the receptor-bound conformation of nine vasopressin (CYFQNCPRG-NH2, AVP) analogs substituted in positions 2 or 3 with 2-aminoindane-2-carboxylic acid have been investigated using molecular modeling methods. The synthesis and functional assays of the analogs have been recently described. For comparison, the molecular dynamics of the selected analogs has been conducted. We have observed the relationship between the value of valence angle between the aromatic rings in positions 2 and 3 and the biological activity of the analogs. Both, in restricted space of the receptor cavities and unlimited continuous water environment, the same valence angles prevail, thus seem to be energetically more favorable for the particular peptides. Moreover, the residues responsible for analogs binding to the receptors have been identified.
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