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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 Hugo Vázquez-Valaldez*, Manuel Alejandro Hernández S, Ivonne Carrillo Cedillo, Ana María Velázquez Sanchez, Mildred Sauce Guevara, Rafael López Castañares and Enrique 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 Quimica Medicinal. Departamento de Ciencias Quimicas, Facultad de Estudios Superiores Cuautitlan, Universidad Nacional Autonoma de Mexico, CP 54750, Laboratorio de Quimica Medicinal. Departamento de Ciencias Quimicas, Facultad de Estudios Superiores Cuautitlan, Universidad Nacional Autonoma de Mexico, CP 54750, QSAR Analytics SA de CV Tempano 10, Colonia Atlanta, Cuautitlan Izcalli Estado de Mexico CP 54744, Laboratorio de Investigacion, Nave 3000, Departamento de Ciencias Quimicas. Facultad de Estudios Superiores Cuautitlan. Universidad Nacional Autonoma de Mexico, CP 54750, QSAR Analytics SA de CV Tempano 10, Colonia Atlanta, Cuautitlan Izcalli Estado de Mexico CP 54744, Facultad de Quimica, Universidad Autonoma del Estado de Mexico, Cerro de Coatepec S/n, Ciudad universitaria, 50110 Toluca de Lerdo, Laboratorio de Quimica Medicinal. Departamento de Ciencias Quimicas, Facultad de Estudios Superiores Cuautitlan, Universidad Nacional Autonoma de Mexico, CP 54750

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