A molecular graphics study on structure-action relationships of calcium-antagonistic and agonistic 1,4-dihydropyridines
| Autor: | Hans-Dieter Höltje, S. Marrer |
|---|---|
| Rok vydání: | 1987 |
| Předmět: |
Quantum chemical
Models Molecular Dihydropyridines Stereochemistry Calcium channel chemistry.chemical_element DHPS Calcium Calcium Channel Blockers Molecular graphics Computer Science Applications Calcium Channel Agonists Structure-Activity Relationship chemistry parasitic diseases Drug Discovery Molecular mechanism Computer Graphics Electrochemistry Physical and Theoretical Chemistry Enantiomer Ca channel |
| Zdroj: | Journal of computer-aided molecular design. 1(1) |
| ISSN: | 0920-654X |
| Popis: | Based on force field and quantum chemical calculations a hypothesis on the molecular mechanism of Ca channel-modulating 1,4-dihydropyridines (DHPs) has been developed. A careful investigation of the molecular electrostatic fields of the compounds led to the discovery of a unique area of the molecular potentials where Ca agonists and antagonists possess potentials with opposite sign. It is further demonstrated that the molecular potential of a simple receptor site model is reduced by interaction with Ca channel-activating DHPs and on the contrary increased by Ca channel-blocking DHPs. It is concluded that these effects could be the basis for opposite actions of 1,4-dihydropyridine enantiomers at the potential-dependent Ca channels. |
| Databáze: | OpenAIRE |
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