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In silico study of the natural compounds inhibiting angiotensin converting enzyme II
Pablo Delmondes, Renato Benício

Coordenador do curso de Tec. Estética e Cosmética e coordenador do Grupo de Pesquisa em Ciências Estéticas e Cosméticas das Faculdades Unidas do Vale do Araguaia/UNIVAR - R. Moreira Cabral, 1000 - Setor Mariano, Barra do Garças - MT, 78600-000

Published: 26 September 2017 by MDPI AG in MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition in MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition
MDPI AG, 10.3390/mol2net-03-04610

Hypertension is a health problem of high prevalence worldwide. Because it is an important cardiovascular risk factor, the development of new drugs that are more effective and with fewer side effects is extremely important. Recent studies have shown that several natural compounds have good antihypertensive activity by inhibiting the angiotensin II converting enzyme (ACE), which makes them good candidates the prototype for the development of new drugs. Based on this perspective, this work proposes to evaluate the solubility (partition coefficient and water solubility) of the natural compounds oleroupein, guanosine, epicatechin 3-O-gallate, mirtilin and ligandstroside, through the software ALOGPS 2.1, and observe their interaction with the ACE, through molecular docking, with the software Autodock 4.2, aiming to corroborate the experimental data widely described in the literature. it was observed that all the compounds involved in the study had adequate partition coefficient and water solubility to interact with aqueous (biological fluids) and liposoluble (plasma membrane) surfaces. It was also observed, through the molecular docking study, that all the compounds interacted attractively with the active site of the enzyme, forming intermolecular interactions with the amino acids of the site and with the zinc ion, which is of extreme importance for the enzyme to convert angiotensin I in angiotensin II. Among the compounds involved in the study, epicatechin 3-O-gallate showed the most stable interaction with the active site, with energy at -8.02 kcal / mol. The theoretical results developed in this work allowed a better view, at a molecular level, of the interactions between several natural compounds with the active site of ACE. It can be observed that the polar groups of the compounds are of extreme importance for the interaction of the zinc ion and for its biological activities.

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