Docking Studies of Methylthiomorpholin Phenols (LQM300 Series) with Angiotensin-Converting Enzyme (ACE)



Víctor H Vázquez-Valadez*, V.H Abrego, Pablo A Martínez, Gabriela Torres, Oscar Zúñiga, Daniel Escutia, Rebeca Vilchis, Ana Ma. Velázquez, Luisa Martínez, Mónica Ruiz, Brígida Camacho, Rafael López-Castañares, Enrique Angeles
Laboratorio de Química Medicinal, Departamento de C. Químicas FESC-Universidad Nacional Autónoma de México, Facultad de Química Universidad Autónoma del Estado de México


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© Vázquez-Valadez et al.; Licensee Bentham Open.

open-access license: This is an open access article licensed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/3.0/) which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited.

* Address correspondence to this author at the Laboratorio de Química Medicinal, Departamento de C. Químicas FESC-Universidad Nacional Autónoma de México, Facultad de Química Universidad Autónoma del Estado de México; Tel: +515256232066; Email: hugounam83@me.com


Abstract

A main target in the treatment of hypertension is the angiotensin-converting enzyme (ACE). This enzyme is responsible for producing angiotensin II, a potent vasoconstrictor. Therefore, one of the targets in the treatment of hypertension is to inhibit ACE activity. Hence, this study’s aim is to use computational studies to demonstrate that the proposed heterocyclic compounds have a molecular affinity for ACE and that, furthermore, these heterocyclic compounds are capable of inhibiting ACE activity, thus avoiding the production of the vasopressor Angiotensin II. All this using computer-aided drug design, and studying the systems, with the proposed compounds, through molecular recognition process and compared with the compounds already on the market for hypertension.

Keywords: Angiotensin-converting enzyme (ACE), hypertension, molecular docking, molecular operating environment, protein-ligand interaction fingerprints..