Computer-aided drug planning strategies have contributed to the research and development of new anti-tuberculosis (TB) drugs to avoid resistance and reduce treatment time and the number of drugs used in therapy. The aim of work was to carry out a docking study to identify the possible mechanism of action of the hits LabMol73, 84, 86 and 93 previously tested in the Microplate Assay Blue Alamar (MABA), Low Oxygen Recovery Assay (LORA) assays in sensitive strains from M.tb. H37Rv and resistant to the standard drugs rifampicin and isoniazid, due to the promising inhibitory result against these strains, suggesting a different mechanism of action from existing drugs. The reverse virtual screening was performed on the Pharmmapper platform, which identifies targets by pharmacophoric model. The most promising targets have been validated. The DM was performed in the OpenEye Maestro program for analysis of poses and energy score. Sixteen targets M.tb. H37Rv were identified and only nine demonstrated viability for computational testing. The most promising results were observed in the mycolic acid cyclopropane synthase (PDB:1L1E) and pantothenate synthetase (PDB:1N2B) targets. Since, in the target 1L1E score results obtained were between -6.998 to -7.767 kcal/mol. In the 1N2B target the results were between -6.421 to -7.293 kcal/mol, presenting themselves as the most promising targets due to their similar score scores between the two targets suggesting that the mechanism of action may be the inhibition of one of these targets. These targets proved to be promising for elucidating the mechanism of action of the analyzed nitro heteroaryl chalcones, as they corroborate the assay against resistant strains, demonstrating that standard drugs have activity against other targets and also because mycolic acid and pantothenate are directly linked to virulence and resistance of M.tb. H37Rv.

Computer-aided drug planning strategies have contributed to the research and development of new anti-tuberculosis (TB) drugs to avoid resistance and reduce treatment time and the number of drugs used in therapy. The aim of work was to carry out a docking study to identify the possible mechanism of action of the hits LabMol73, 84, 86 and 93 previously tested in the Microplate Assay Blue Alamar (MABA), Low Oxygen Recovery Assay (LORA) assays in sensitive strains from M.tb. H37Rv and resistant to the standard drugs rifampicin and isoniazid, due to the promising inhibitory result against these strains, suggesting a different mechanism of action from existing drugs. The reverse virtual screening was performed on the Pharmmapper platform, which identifies targets by pharmacophoric model. The most promising targets have been validated. The DM was performed in the OpenEye Maestro program for analysis of poses and energy score. Sixteen targets M.tb. H37Rv were identified and only nine demonstrated viability for computational testing. The most promising results were observed in the mycolic acid cyclopropane synthase (PDB:1L1E) and pantothenate synthetase (PDB:1N2B) targets. Since, in the target 1L1E score results obtained were between -6.998 to -7.767 kcal/mol. In the 1N2B target the results were between -6.421 to -7.293 kcal/mol, presenting themselves as the most promising targets due to their similar score scores between the two targets suggesting that the mechanism of action may be the inhibition of one of these targets. These targets proved to be promising for elucidating the mechanism of action of the analyzed nitro heteroaryl chalcones, as they corroborate the assay against resistant strains, demonstrating that standard drugs have activity against other targets and also because mycolic acid and pantothenate are directly linked to virulence and resistance of M.tb. H37Rv.

Resumo Este artigo tem como objetivo realizar uma revisão integrativa da literatura sobre a prevalência do uso da fitoterapia durante a gestação. Foi realizado um levantamento nas bases de dados SciELO, Medline e Science Direct com os descritores “herbal and pregnancy”, “plant and gestation” e seus correspondentes em português: “planta e gestação”; “erva e gravidez”. Dentre os artigos publicados entre 2000 e 2015, 46 estudos clínicos preencheram os critérios de inclusão e exclusão e foram selecionados para esta revisão. Destes, 11 foram realizados na Europa, 10 na Ásia, 5 na África, 3 na Oceania, 16 na América e, apenas um, foi de caráter multinacional. Na maioria dos estudos (67,39%) o método utilizado foi o de entrevista. A prevalência do uso da fitoterapia descrita nas publicações foi muito variável. Ademais, a camomila, o gengibre, o alho, a menta e a equinácea foram as espécies mais utilizadas pelas gestantes. Os dados mostram que o uso da fitoterapia durante a gestação é uma prática disseminada entre mulheres de todo o mundo, independentemente das variáveis socioeconômicas e étnico-culturais que eventualmente possam distingui-las.

Abstract The scope of this study is to present an integrative review of the prevalence of the use of phytotherapy during pregnancy. A review of the topic was made by research in the Scielo, Medline and Science Direct databases using the following key words: “herbs and pregnancy,” “plant and gestation,” with their respective terms in Portuguese. Forty-six articles published between 2000 and 2015 met the study’s inclusion and exclusion criteria and were included in this review. Of these, 11 were carried out in Europe, 10 in Asia, 5 in Africa, 3 in Oceania, 16 in America and only one of which was a multinational study. In most of these (67.39%), the interview method was used. A substantial variability in the prevalence of phytotherapy use was reported in the articles. In addition, camomile, ginger, garlic, mint and echinacea were the species most used by pregnant women. Despite the socioeconomic and ethnic-cultural variables among women worldwide, phytotherapy use during gestation is a widespread practice.

Resumo Este artigo tem como objetivo realizar uma revisão integrativa da literatura sobre a prevalência do uso da fitoterapia durante a gestação. Foi realizado um levantamento nas bases de dados SciELO, Medline e Science Direct com os descritores “herbal and pregnancy”, “plant and gestation” e seus correspondentes em português: “planta e gestação”; “erva e gravidez”. Dentre os artigos publicados entre 2000 e 2015, 46 estudos clínicos preencheram os critérios de inclusão e exclusão e foram selecionados para esta revisão. Destes, 11 foram realizados na Europa, 10 na Ásia, 5 na África, 3 na Oceania, 16 na América e, apenas um, foi de caráter multinacional. Na maioria dos estudos (67,39%) o método utilizado foi o de entrevista. A prevalência do uso da fitoterapia descrita nas publicações foi muito variável. Ademais, a camomila, o gengibre, o alho, a menta e a equinácea foram as espécies mais utilizadas pelas gestantes. Os dados mostram que o uso da fitoterapia durante a gestação é uma prática disseminada entre mulheres de todo o mundo, independentemente das variáveis socioeconômicas e étnico-culturais que eventualmente possam distingui-las.

Abstract The scope of this study is to present an integrative review of the prevalence of the use of phytotherapy during pregnancy. A review of the topic was made by research in the Scielo, Medline and Science Direct databases using the following key words: “herbs and pregnancy,” “plant and gestation,” with their respective terms in Portuguese. Forty-six articles published between 2000 and 2015 met the study’s inclusion and exclusion criteria and were included in this review. Of these, 11 were carried out in Europe, 10 in Asia, 5 in Africa, 3 in Oceania, 16 in America and only one of which was a multinational study. In most of these (67.39%), the interview method was used. A substantial variability in the prevalence of phytotherapy use was reported in the articles. In addition, camomile, ginger, garlic, mint and echinacea were the species most used by pregnant women. Despite the socioeconomic and ethnic-cultural variables among women worldwide, phytotherapy use during gestation is a widespread practice.