Theoretical study of the hydrogen-bonded complexes serotonin-water/hydrogen peroxide

被引：8

作者：

Delchev, VB ^{[1
]}

Mikosch, H

机构：

[1] Paisij Hilendarski Univ Plovdiv, Dept Phys Chem, Plovdiv, Bulgaria

[2] Vienna Univ Technol, Inst Chem Technol & Analyt, A-1060 Vienna, Austria

来源：

JOURNAL OF MOLECULAR MODELING | 2006年 / 12卷 / 03期

关键词：

ab initio calculations; density functional calculations; hydrogen-bonds; 5-hydroxy-tryptamine; serotonin;

D O I：

10.1007/s00894-005-0026-6

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Eight H-bonded complexes between serotonin (5-hydroxy-tryptamine) and water/hydrogen peroxide were studied at the B3LYP and HF levels of theory, using the 6-31+G(d) basis set. A thermodynamic analysis was performed in order to find the most stable complex. The calculated bonding parameters showed that the most stable H-bonded complex is formed between serotonin and hydrogen peroxide by means of the intermolecular H-bond -H2N center dot center dot center dot H-OOH.

引用

页码：272 / 280

页数：9

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