Structure and activity studies of glycine receptor ligands. Part 8. Arylidene-imidazoline-4-one aminoacids
详细信息 查看全文
- 作者：Karolak-Wojciechowska ; Janina ; Mrozek ; Agnieszka ; Kiec-Kononowicz ; Katarzyna ; Handzlik ; Jadwiga
- 关键词：Glycine receptor ligands ; Anticonvulsant activity ; Molecular modelling ; Model of the ligand&ndash ; receptor interaction
- 刊名：Journal of Molecular Structure
- 出版年：2003
- 出版时间：April 15, 2003
- 年：2003
- 卷：649
- 期：1-2
- 页码：25-36
- 全文大小：398 K
文摘
Based on chemical and preliminary biological experiments (inhibition to glycine receptor), structure and activity relationship of arylidene-imidazoline-4-one amino acids has been studied. In the course of our work, the simulation of the hydrogen bonds formation between ligand molecule and hypothetical receptor has been designed. Computed interactions are going to simulate possible ligand–receptor interaction with selected amino acids (in this investigation—with basic lysine and acidic aspartic acid). Obtained model estimates roughly the binding energy of the amino acids with ligand molecules. The proposed amino acids binding energies approximately agree with activity of the isomeric benzylidene-imidazoline-4-one glycines and α-alanines which decreases in the order of m-Cl>p-Cl>o-Cl substituents in benzylidene moiety. Additionally, the lowering of activity is caused by lipophilic pocket volume.