Залежність між альфа-1-А-адреноблокувальною активністю та квантово-хімічними показниками похідних апорфіну
The quantitative structure-activity relationships for 19 aporphine derivatives are described, and the dependence between alpha-1-A-adrenoblocking properties of these substances and their quantum-chemical parameters is studied. All molecules were optimized by the molecular mechanical (MM+) and semi-e...
Saved in:
| Date: | 2008 |
|---|---|
| Main Authors: | , , |
| Format: | Article |
| Language: | Ukrainian |
| Published: |
Видавничий дім "Академперіодика" НАН України
2008
|
| Subjects: | |
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/4670 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Залежність між альфа-1-А-адреноблокувальною активністю та квантово-хімічними показниками похідних апорфіну / І.С. Чекман, Т.Ю. Небесна, П.М. Бабіч // Доповіді Національної академії наук України. — 2008. — № 5. — С. 192-196. — Бібліогр.: 11 назв. — укр. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | The quantitative structure-activity relationships for 19 aporphine derivatives are described, and the dependence between alpha-1-A-adrenoblocking properties of these substances and their quantum-chemical parameters is studied. All molecules were optimized by the molecular mechanical (MM+) and semi-empirical (PM3) methods. Regression analysis showed a functional relation between the alpha-1-A-adrenoblocking activity of aporphine derivatives and charges on atoms C8, C11, C4 and such topological descriptors as the total valence degree, topological diameter, total connectivity, and Wiener index. Alpha-1-A-adrenoblocking activity increases with the negative charge on carbon atoms C11 and C4.
|
|---|---|
| ISSN: | 1025-6415 |