Predicción de la actividad antihipertensiva de nuevas moléculas análogas al enalapril basadas en la relación estructura - actividad biológica, mediante una metodología in silico
González Arévalo, Karen Lizeth
Mojica Matallana, Paula Alejandra
Guevara Pulido, James Oswaldo
González Amaya, Jhon Alex
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Angiotensin-converting enzyme inhibitors (ACEls) are a class of drugs used in the treatment of heart disease. In arder to establish the potential biological activity of. severa! structural analogues of commercial IECAS, such as Enalapril, an In silico study was developed in which sorne correlations between the molecular properties and the ICS0 of the drug were explored. For the calculations of sorne molecular properties, the ALogPS 2.1 program was used and sorne reference data to assess the quality of the results and the established model were taken from the Ochem data base. Additionally, MLR and PLS correlations were explored between the biological activity and the structure of each structural analogue of IECAS, subjecting each candidate to a conformational analysis using the Avogadro program. On the other hand, the probability and binding energy between the candidates evaluated arid the enzyme were evaluated by molecular docking, using Autodock Vina.
- Bioingeniería