| Autor: |
Jhon Alex Gonzalez Amaya, Daniella Zambrano Cabrera, Alejandra Mojica Matallana, Karen González Arevalo, James Guevara-Pulido |
| Jazyk: |
angličtina |
| Rok vydání: |
2020 |
| Předmět: |
|
| Zdroj: |
Informatics in Medicine Unlocked, Vol 19, Iss , Pp 100336- (2020) |
| Druh dokumentu: |
article |
| ISSN: |
2352-9148 |
| DOI: |
10.1016/j.imu.2020.100336 |
| Popis: |
Angiotensin-converting-enzyme inhibitors (ACEI) are a group of drugs primarily used in the treatment of cardiovascular disease. In this study, MLR and PLS QSAR models were developed to evaluate the antihypertensive activity of new enalapril analogs, while binding affinities between each analog and ACE were determined with AutoDock. Consequently, analogs presenting para and meta trifluoromethyl substitutions, and a N,N-dialkyl aliphatic amide were the most promising analogs, exhibiting an IC50 of 0.009 nM and affinity energies of −8.9 kcal/mol, surpassing those of enalapril. Furthermore, all promising analogs were predicted to be less toxic than enalapril according to the software PreADMET. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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