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

Author(s): Víctor Hugo Vázquez-Valaldez*, Manuel Alejandro Hernández S, Ivonne Carrillo Cedillo, Ana María Velázquez Sanchez, Mildred Sauce Guevara, Rafael López Castañares, Enrique Ángeles

Journal Name: Letters in Drug Design & Discovery

Volume 17 , Issue 4 , 2020

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Graphical Abstract:


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.

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Article Details

VOLUME: 17
ISSUE: 4
Year: 2020
Page: [445 - 466]
Pages: 22
DOI: 10.2174/1570180816666190906155034
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