SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Research, Society and Development |
Texto Completo: | https://rsdjournal.org/index.php/rsd/article/view/25515 |
Resumo: | Tyrosinase is an enzyme that participates in melanin biosynthesis. Therefore, it is considered a very important enzyme for some physiological processes, in addition, it is involved from the browning process of some fruits to Parkinson's neurodegeneration. Thus, kojic acid is an important metabolite that has the property of inhibiting the tyrosinase enzyme in relation to the production of melanin. Thus, kojic acid is widely used in medicine, thus characterizing itself as important for certain types of treatments. Therefore, in this project we use molecular modeling approaches to analyze kojic acid derivatives, a molecular target against the tyrosinase enzyme, initially the optimization and parameterization were performed using the semi-empirical PM3 method. Subsequently, the methods were optimized by the TFD method, then using the MVD computer program, the energy calculations for the molecules were performed. Taking as a guide for the definition of structural parameters the Tropolone structure for computational analyzes targeting kojic acid and its derivatives. Thus, the results obtained in the simulations reached satisfaction. Based on the energy values obtained through the analysis, derivatives 2,3,8 and 9 are suggested as potential candidate molecules for tyrosine inhibitors. |
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SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitorsEstudios de SAR y de Acoplamiento Molecular para el desarrollo de nuevos inhibidores de TirosinasaEstudos de SAR e Docking Molecular para o desenvolvimento de novos inibidores da TirosinaseTirosinaÁcido kojicoNovos inibidoresModelagem molecularSARDocking. TyrosineKojic acidNew inhibitorsMolecular modelingSARDocking.TirosinaÁcido kójicoNuevos inhibidoresModelado molecularSARAcoplamiento.Tyrosinase is an enzyme that participates in melanin biosynthesis. Therefore, it is considered a very important enzyme for some physiological processes, in addition, it is involved from the browning process of some fruits to Parkinson's neurodegeneration. Thus, kojic acid is an important metabolite that has the property of inhibiting the tyrosinase enzyme in relation to the production of melanin. Thus, kojic acid is widely used in medicine, thus characterizing itself as important for certain types of treatments. Therefore, in this project we use molecular modeling approaches to analyze kojic acid derivatives, a molecular target against the tyrosinase enzyme, initially the optimization and parameterization were performed using the semi-empirical PM3 method. Subsequently, the methods were optimized by the TFD method, then using the MVD computer program, the energy calculations for the molecules were performed. Taking as a guide for the definition of structural parameters the Tropolone structure for computational analyzes targeting kojic acid and its derivatives. Thus, the results obtained in the simulations reached satisfaction. Based on the energy values obtained through the analysis, derivatives 2,3,8 and 9 are suggested as potential candidate molecules for tyrosine inhibitors.La tirosinasa es una enzima que participa en la biosíntesis de melanina. Por ello, se considera una enzima muy importante para algunos procesos fisiológicos, además, interviene desde el proceso de pardeamiento de algunas frutas hasta la neurodegeneración del Parkinson. Así, el ácido kójico es un metabolito importante que tiene la propiedad de inhibir la enzima tirosinasa en relación con la producción de melanina. Así, el ácido kójico es ampliamente utilizado en medicina, caracterizándose así como importante para cierto tipo de tratamientos. Por lo tanto, en este proyecto utilizamos enfoques de modelado molecular para el análisis de derivados del ácido kójico, un objetivo molecular contra la enzima tirosinasa, inicialmente la optimización y parametrización se realizaron utilizando el método semiempírico PM3. Posteriormente, los métodos fueron optimizados por el método TFD, luego, utilizando el programa informático MVD, se realizaron los cálculos de energía para las moléculas. Teniendo como guía para la definición de parámetros estructurales la estructura de la Tropolona para los análisis computacionales con vistas al ácido kójico y sus derivados. Así, los resultados obtenidos en las simulaciones alcanzaron la satisfacción. Con base en los valores de energía obtenidos a través de los análisis, los derivados 2,3,8 y 9 se sugieren como moléculas candidatas potenciales para inhibidores de tirosina.A tirosinase é uma enzima que participa da biossíntese da melanina. Logo, é considerada uma enzima muito importante para alguns processos fisiológicos, além disso, está envolvida desde o processo de escurecimento de algumas frutas até a neurodegeneração do Parkinson. Assim, o ácido kójico é um importante metabólito que possui a propriedade de inibição da enzima tirosinase em relação a produção de melanina. Com isso, o ácido kójico é muito utilizado na medicina, caracterizando-se dessa forma como importante para certos tipos de tratamentos. Sendo assim, neste projeto utilizamos abordagens de modelagem molecular para análises de derivados do ácido kójico, alvo molecular contra a enzima tirosinase, inicialmente a otimização e parametrização foram realizadas através do método semi-empírico PM3. Posteriormente os métodos foram otimizados pelo método TFD, em seguida utilizando o programa computacional MVD foi realizado os cálculos de energia para as moléculas. Tendo como guia para a definição de parâmetros estruturais a estrutura do Tropolone para as análises computacionais visando o ácido kójico e seus derivados. Dessa forma, os resultados obtidos nas simulações chegaram à satisfação. Baseado nos valores de energia obtidos através das análises, os derivados 2,3,8 e 9 são sugeridos como moléculas potenciais candidatos a inibidores da tirosina.Research, Society and Development2022-02-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/2551510.33448/rsd-v11i2.25515Research, Society and Development; Vol. 11 No. 2; e19811225515Research, Society and Development; Vol. 11 Núm. 2; e19811225515Research, Society and Development; v. 11 n. 2; e198112255152525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/25515/22918Copyright (c) 2022 Alessandro Quaresma Durães de Sousa; Jorddy Neves da Cruz; Joyce Karen Lima Valehttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessSousa, Alessandro Quaresma Durães de Cruz, Jorddy Neves da Vale, Joyce Karen Lima 2022-02-07T01:42:50Zoai:ojs.pkp.sfu.ca:article/25515Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:43:46.796641Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false |
dc.title.none.fl_str_mv |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors Estudios de SAR y de Acoplamiento Molecular para el desarrollo de nuevos inhibidores de Tirosinasa Estudos de SAR e Docking Molecular para o desenvolvimento de novos inibidores da Tirosinase |
title |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors |
spellingShingle |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors Sousa, Alessandro Quaresma Durães de Tirosina Ácido kojico Novos inibidores Modelagem molecular SAR Docking. Tyrosine Kojic acid New inhibitors Molecular modeling SAR Docking. Tirosina Ácido kójico Nuevos inhibidores Modelado molecular SAR Acoplamiento. |
title_short |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors |
title_full |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors |
title_fullStr |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors |
title_full_unstemmed |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors |
title_sort |
SAR and Molecular Docking Studies for the development of new Tyrosinase inhibitors |
author |
Sousa, Alessandro Quaresma Durães de |
author_facet |
Sousa, Alessandro Quaresma Durães de Cruz, Jorddy Neves da Vale, Joyce Karen Lima |
author_role |
author |
author2 |
Cruz, Jorddy Neves da Vale, Joyce Karen Lima |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Sousa, Alessandro Quaresma Durães de Cruz, Jorddy Neves da Vale, Joyce Karen Lima |
dc.subject.por.fl_str_mv |
Tirosina Ácido kojico Novos inibidores Modelagem molecular SAR Docking. Tyrosine Kojic acid New inhibitors Molecular modeling SAR Docking. Tirosina Ácido kójico Nuevos inhibidores Modelado molecular SAR Acoplamiento. |
topic |
Tirosina Ácido kojico Novos inibidores Modelagem molecular SAR Docking. Tyrosine Kojic acid New inhibitors Molecular modeling SAR Docking. Tirosina Ácido kójico Nuevos inhibidores Modelado molecular SAR Acoplamiento. |
description |
Tyrosinase is an enzyme that participates in melanin biosynthesis. Therefore, it is considered a very important enzyme for some physiological processes, in addition, it is involved from the browning process of some fruits to Parkinson's neurodegeneration. Thus, kojic acid is an important metabolite that has the property of inhibiting the tyrosinase enzyme in relation to the production of melanin. Thus, kojic acid is widely used in medicine, thus characterizing itself as important for certain types of treatments. Therefore, in this project we use molecular modeling approaches to analyze kojic acid derivatives, a molecular target against the tyrosinase enzyme, initially the optimization and parameterization were performed using the semi-empirical PM3 method. Subsequently, the methods were optimized by the TFD method, then using the MVD computer program, the energy calculations for the molecules were performed. Taking as a guide for the definition of structural parameters the Tropolone structure for computational analyzes targeting kojic acid and its derivatives. Thus, the results obtained in the simulations reached satisfaction. Based on the energy values obtained through the analysis, derivatives 2,3,8 and 9 are suggested as potential candidate molecules for tyrosine inhibitors. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-02-06 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/25515 10.33448/rsd-v11i2.25515 |
url |
https://rsdjournal.org/index.php/rsd/article/view/25515 |
identifier_str_mv |
10.33448/rsd-v11i2.25515 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/25515/22918 |
dc.rights.driver.fl_str_mv |
https://creativecommons.org/licenses/by/4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by/4.0 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Research, Society and Development |
publisher.none.fl_str_mv |
Research, Society and Development |
dc.source.none.fl_str_mv |
Research, Society and Development; Vol. 11 No. 2; e19811225515 Research, Society and Development; Vol. 11 Núm. 2; e19811225515 Research, Society and Development; v. 11 n. 2; e19811225515 2525-3409 reponame:Research, Society and Development instname:Universidade Federal de Itajubá (UNIFEI) instacron:UNIFEI |
instname_str |
Universidade Federal de Itajubá (UNIFEI) |
instacron_str |
UNIFEI |
institution |
UNIFEI |
reponame_str |
Research, Society and Development |
collection |
Research, Society and Development |
repository.name.fl_str_mv |
Research, Society and Development - Universidade Federal de Itajubá (UNIFEI) |
repository.mail.fl_str_mv |
rsd.articles@gmail.com |
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1797052702589452288 |