Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives

Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives

Leishmaniasis, a neglected tropical disease with a high worldwide incidence, is considered a public health issue in Minas Gerais and Brazil, with a high degree of morbidity, not to mention the lack of therapeutic arsenal. The cysteine protease (rCPB2.8) and cyclin dependent kinase (CRK3), important enzymes for the parasite’s feasibility, were the targets chosen for investigation of the new drugs. The following study aimed to analyze several oximic derivatives starting from safrol, which can present an affinity profile for selected molecular targets using tools from molecular modeling and bioinformatics, planning and synthesis of brand new substances being tested for leishmanicidal drugs. The study allowed to verify that three oximic derivatives (5a, 5f and 5h) presented high affinity for the CRK3 enzyme, and that the compounds 5c and 5g presented good interaction by the amino acids of the catalytic site of the rCPB2.8 enzyme with atomic distances capable of generating covalent bonds, which are essential for enzyme inhibitory activity.

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Main Authors: Silva,Mariana G. R., Veloso,Marcia P., Chagas,Thaynan A. B., Cordeiro,Mirian M., Alves,Levy B., Monti,Paloma A. G., Souza,Ruth V.
Format: Digital revista
Language:English
Published: Sociedade Brasileira de Química 2021
Online Access:http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000701476
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spelling oai:scielo:S0103-505320210007014762021-06-30Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether DerivativesSilva,Mariana G. R.Veloso,Marcia P.Chagas,Thaynan A. B.Cordeiro,Mirian M.Alves,Levy B.Monti,Paloma A. G.Souza,Ruth V. leishmaniasis molecular modeling safrol oxime ether CRK3 rCPB2.8 Leishmaniasis, a neglected tropical disease with a high worldwide incidence, is considered a public health issue in Minas Gerais and Brazil, with a high degree of morbidity, not to mention the lack of therapeutic arsenal. The cysteine protease (rCPB2.8) and cyclin dependent kinase (CRK3), important enzymes for the parasite’s feasibility, were the targets chosen for investigation of the new drugs. The following study aimed to analyze several oximic derivatives starting from safrol, which can present an affinity profile for selected molecular targets using tools from molecular modeling and bioinformatics, planning and synthesis of brand new substances being tested for leishmanicidal drugs. The study allowed to verify that three oximic derivatives (5a, 5f and 5h) presented high affinity for the CRK3 enzyme, and that the compounds 5c and 5g presented good interaction by the amino acids of the catalytic site of the rCPB2.8 enzyme with atomic distances capable of generating covalent bonds, which are essential for enzyme inhibitory activity.info:eu-repo/semantics/openAccessSociedade Brasileira de QuímicaJournal of the Brazilian Chemical Society v.32 n.7 20212021-07-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000701476en10.21577/0103-5053.20210047
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country Brasil
countrycode BR
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databasecode rev-scielo-br
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region America del Sur
libraryname SciELO
language English
format Digital
author Silva,Mariana G. R.
Veloso,Marcia P.
Chagas,Thaynan A. B.
Cordeiro,Mirian M.
Alves,Levy B.
Monti,Paloma A. G.
Souza,Ruth V.
spellingShingle Silva,Mariana G. R.
Veloso,Marcia P.
Chagas,Thaynan A. B.
Cordeiro,Mirian M.
Alves,Levy B.
Monti,Paloma A. G.
Souza,Ruth V.
Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives
author_facet Silva,Mariana G. R.
Veloso,Marcia P.
Chagas,Thaynan A. B.
Cordeiro,Mirian M.
Alves,Levy B.
Monti,Paloma A. G.
Souza,Ruth V.
author_sort Silva,Mariana G. R.
title Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives
title_short Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives
title_full Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives
title_fullStr Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives
title_full_unstemmed Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives
title_sort molecular modeling and chemical synthesis of new safrol oxime ether derivatives
description Leishmaniasis, a neglected tropical disease with a high worldwide incidence, is considered a public health issue in Minas Gerais and Brazil, with a high degree of morbidity, not to mention the lack of therapeutic arsenal. The cysteine protease (rCPB2.8) and cyclin dependent kinase (CRK3), important enzymes for the parasite’s feasibility, were the targets chosen for investigation of the new drugs. The following study aimed to analyze several oximic derivatives starting from safrol, which can present an affinity profile for selected molecular targets using tools from molecular modeling and bioinformatics, planning and synthesis of brand new substances being tested for leishmanicidal drugs. The study allowed to verify that three oximic derivatives (5a, 5f and 5h) presented high affinity for the CRK3 enzyme, and that the compounds 5c and 5g presented good interaction by the amino acids of the catalytic site of the rCPB2.8 enzyme with atomic distances capable of generating covalent bonds, which are essential for enzyme inhibitory activity.
publisher Sociedade Brasileira de Química
publishDate 2021
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000701476
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