期刊
LETTERS IN ORGANIC CHEMISTRY
卷 19, 期 4, 页码 263-275出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1570178618666210119121438
关键词
Antioxidant activity; dopamine receptors; indole derivatives; molecular modeling; Parkinson's disease; structural studies
资金
- Interdisciplinary Center for Mathematical and Computational Modeling (ICM), Warsaw, Poland [G30-18]
Compound KAD22 was designed as a potential dopamine D2 receptor agonist with antioxidant activity for possible treatment of Parkinson's disease. Experimental and computational studies showed that KAD22 has potent antioxidant activity but no affinity to dopamine D2 receptor.
Compound KAD22 (5-methoxy-1-methyl-2-{[4-(2-hydroxyphenyl)piperazin-1-yl]methyl}1H-indole) was designed as a potential dopamine D2 receptor agonist with antioxidant activity for possible treatment of Parkinson's disease. The compound was obtained from 5-methoxy-1-methyl-1H-indole-2-carbaldehyde and 2-(piperazin-1-yl)phenol. KAD22 showed no affinity to dopamine D2 receptor but it is a potent antioxidant. Experimental and computational structural studies (conformational analysis, HOMO and LUMO orbitals, electrostatic potential map, non-covalent interaction plot, spectral properties, ligand-receptor interactions) of KAD22 were performed to address its biological activity.
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