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In Silico Elucidation of the Molecular Recognition of Phenol Derivative Compounds and Hippuryl-Histidyl-Leucine as an Artificial Substrate with the Experimental Target: Angiotensin-Converting Enzyme

[ Vol. 17 , Issue. 4 ]

Author(s):

Víctor H. Vázquez-Valaldez*, Manuel Alejandro HernándezS, Ivonne Carrillo C, Ana María Velázquez S, Mildred Sauce G, Rafael López Castañares and E. Ángeles   Pages 445 - 466 ( 22 )

Abstract:


Background: An elucidation study was carried out to evaluate 19 different methylthiomorpholine, methylmorpholine and piperidine compounds as possible inhibitors of the Angiotensin Converter Enzyme (ACE) using as a positive blank: Captopril, drug used as an antihypertensive agent and known for its biological effect over ACE. Also, the interaction using Hippuryl-histidyl-leucine (HHL) as an artificial substrate was simulated.

Methods: The study was made using the Molecular Operating Environment (MOE), SYBYL and Gaussian software.

Results: All the molecular recognition process was performed under the conditions reported for such interaction, in order to emulate the experimental parameters as close as is possible to a real system.

Conclusion: After the calculations the best candidates for the ACE inhibition were determined.

Keywords:

Antihypertensive, angiotensin converting enzyme, inhibition, molecular modeling, molecular recognition, hybrid QM/MM.

Affiliation:

Laboratorio de Química Medicinal. Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán. Universidad Nacional Autónoma de México, CP 54750, Laboratorio de Química Medicinal. Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán. Universidad Nacional Autónoma de México, CP 54750, QSAR Analytics SA de CV Témpano 10, Colonia Atlanta, Cuautitlán Izcalli Estado de México CP 54744, Laboratorio de Investigación, Nave 3000. Departamento de Ciencias Químicas. Facultad de Estudios Superiores Cuautitlán. Universidad Nacional Autónoma de Mexico CP 54750, QSAR Analytics SA de CV Témpano 10, Colonia Atlanta, Cuautitlán Izcalli Estado de Mexico CP 54744, Facultad de Química, Universidad Autónoma del Estado de México, Cerro de Coatepec S/n, Ciudad universitaria, 50110 Toluca de Lerdo, Laboratorio de Química Medicinal. Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán. Universidad Nacional Autónoma de México, CP 54750



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