Imidazole derivatives as angiotensin II AT1 receptor blockers: Benchmarks, drug-like calculations and quantitative structure-activity relationships modeling
| Autor: | Mebarka Alloui, Majdi Hochlaf, Salah Belaidi, Hasna Othmani, Nejm-Eddine Jaidane |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Quantitative structure–activity relationship
Angiotensin II receptor type 1 010405 organic chemistry Chemistry General Physics and Astronomy Quantitative structure 010402 general chemistry 01 natural sciences Angiotensin II 0104 chemical sciences chemistry.chemical_compound Molecular geometry Computational chemistry Molecular descriptor Imidazole Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics Letters. 696:70-78 |
| ISSN: | 0009-2614 |
| Popis: | We performed benchmark studies on the molecular geometry, electron properties and vibrational analysis of imidazole using semi-empirical, density functional theory and post Hartree-Fock methods. These studies validated the use of AM1 for the treatment of larger systems. Then, we treated the structural, physical and chemical relationships for a series of imidazole derivatives acting as angiotensin II AT1 receptor blockers using AM1. QSAR studies were done for these imidazole derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of imidazole derivatives. Results validate the derived QSAR model. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect