Bibliographic Details
| Title: |
Computer modelling of new pseudopeptide CCK2 agonists |
| Authors: |
Tairi-Kellou, S.1,2 s_kellou@yahoo.fr, Bellier, B.3, Million, M.-E.3, Garbay, C.3, Cartier, A.1, Maigret, B.1 |
| Source: |
Journal of Molecular Structure: THEOCHEM. Aug2002, Vol. 589/590 Issue 1-3, p55. 12p. |
| Subjects: |
Molecular models, Peptides |
| Abstract: |
In this paper, we investigate the conformational behaviour of new pseudopeptide CCK2 agonists based on the common template R-Trp-NMeNle-Asp-PheNH2 where only the N-terminal substituent R varies. These compounds could be separated into two families according to their pharmacological profile: CCK2A or CCK2B. The conformational space of each compound was explored using molecular dynamics simulations and their structural properties were investigated. Our results suggest the occurrence of two families of conformations, extended and folded. Furthermore, this study brings out a possible correspondence between the CCK2 pharmacological profile and the conformational behaviour of the compounds analysed. A model of preferential conformation is proposed for each compound. This work may provide a key to understand the mechanisms underlying the heterogeneity of CCK2 receptor-associated pharmacological effects. [Copyright &y& Elsevier] |
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| Database: |
Engineering Source |
