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Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins
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Costa, Rêmullo B. G. M.

; Martins, Regildo M. G.

; Lima, Gerlane S. de

; Stamford, Thayza C. M.

; Tadei, Wanderli P.

; Maciel, Maria Aparecida M.

; Rêgo, Amália C. M. do

; Xavier-Júnior, Francisco H.

Journal of the Brazilian Chemical Society

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oct 2022, Volume 33 N. 10 Pages 1219 - 1235

Abstract: En | Text: En | PDF: En

The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detection (GC-FID), and then, applied against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) proteins and human angiotensin-converting enzyme 2 (hACE2). Applying molecular docking and AutoDock Vina software, a total of 496 individual interactions were detected for sesquiterpenes along with SARS-CoV-2 proteins and hACE2 human angiotensin converting enzyme-2 protein. The findings showed considerable binding affinity of sesquiterpenes with the tested macromolecules. In that, β-selinene from C. langsdorffii displayed the best energy (−7.2 kcal mol-1) and showed strong interactions with the amino acids of the SARS-CoV-2 M-Pro protein. Spathulenol from C. cajucara strongly interacted with human ACE2, with a binding energy of −7.1 kcal mol-1. Meanwhile, γ-eudesmol from S. guianensis presented the lowest binding energy (−7.5 kcal mol-1) by interacting with the SARS-CoV-2 M-Pro complex. Additionally, measurements were performed aiming to evaluate the best sesquiterpenes binding interactions with the main proteins and its homologue files. According to results, these Brazilian essential oils hold antiviral potential being a rich source for further in vitro and in vivo studies focusing on herbal therapeutic adjuvants against SARS-CoV-2 infections.

https://doi.org/10.21577/0103-5053.20220043

Effects of diflubenzuron on associated insect fauna with Anopheles(Diptera: Culicidae) in laboratory, partial-field, and field conditions in the Central Amazon
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FERREIRA, FRANCISCO A.S.

; ARCOS, ADRIANO N.

; MAIA, NATALIELLI S.G.

; SAMPAIO, RAQUEL T.M.

; COSTA, FÁBIO M.

; RODRIGUES, ILÉA B.

; TADEI, WANDERLI P.

Anais da Academia Brasileira de Ciências

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2020, Volume 92 N. 1 elocation e20180590

Abstract: En | Text: En | PDF: En

Abstract This study aimed to analyze the possible effects of diflubenzuron on the associated insect fauna under laboratory, semi-field and field conditions. Laboratory bioassays were performed in aquariums with mortality readings (%) every 24h until 96h, and in semi-fields, insects were kept in basins with readings every 24h for up to 12 days, in triplicates and a control. In the field experiment, a collection was performed before the application of diflubenzuron in ten brick factory pits (25m²) and 15 post-application. The values of LC50 and LC90 for Chironomus were 2.77x10-3g/L and 0.86g/L, respectively, and for Buenoa, they were 0.019g/L and 0.92g/L, a strong relationship was observed between mortality and exposure time (r²>0.8) in all concentrations used. In semi-field, similar mean values of emergency inhibition were observed, except for Euthyplociidae, which was more sensitive. There was no significant difference between the data of richness and diversity of aquatic insects in the field experiment, considering an interval of 15 days (p=0.32). Finally, the data suggest that diflubenzuron may have a negative effect on the associated insect fauna, but in the field experiment the environmental conditions of Anopheles breeding sites may have affected its efficiency.

https://doi.org/10.1590/0001-3765202020180590 864 downloads

Anopheles darlingi polytene chromosomes: revised maps including newly described inversions and evidence for population structure in Manaus
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Cornel, Anthony J

; Brisco, Katherine K

; Tadei, Wanderli P

; Secundino, Nágila FC

; Rafael, Miriam S

; Galardo, Allan KR

; Medeiros, Jansen F

; Pessoa, Felipe AC

; Ríos-Velásquez, Claudia M

; Lee, Yoosook

; Pimenta, Paulo FP

; Lanzaro, Gregory C

Memórias do Instituto Oswaldo Cruz

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may 2016, Volume 111 N. 5 Pages 335 - 346

Abstract: En | Text: En | PDF: En

Salivary gland polytene chromosomes of 4th instar Anopheles darlingi Root were examined from multiple locations in the Brazilian Amazon. Minor modifications were made to existing polytene photomaps. These included changes to the breakpoint positions of several previously described paracentric inversions and descriptions of four new paracentric inversions, two on the right arm of chromosome 3 and two on the left arm of chromosome 3 that were found in multiple locations. A total of 18 inversions on the X (n = 1) chromosome, chromosome 2 (n = 7) and 3 (n = 11) were scored for 83 individuals from Manaus, Macapá and Porto Velho municipalities. The frequency of 2Ra inversion karyotypes in Manaus shows significant deficiency of heterozygotes (p < 0.0009). No significant linkage disequilibrium was found between inversions on chromosome 2 and 3. We hypothesize that at least two sympatric subpopulations exist within the An. darlingi population at Manaus based on inversion frequencies.

https://doi.org/10.1590/0074-02760150470 1527 downloads

An overview of malaria transmission from the perspective of Amazon Anopheles vectors
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Pimenta, Paulo FP

; Orfano, Alessandra S

; Bahia, Ana C

; Duarte, Ana PM

; Ríos-Velásquez, Claudia M

; Melo, Fabrício F

; Pessoa, Felipe AC

; Oliveira, Giselle A

; Campos, Keillen MM

; Villegas, Luis Martínez

; Rodrigues, Nilton Barnabé

; Nacif-Pimenta, Rafael

; Simões, Rejane C

; Monteiro, Wuelton M

; Amino, Rogerio

; Traub-Cseko, Yara M

; Lima, José BP

; Barbosa, Maria GV

; Lacerda, Marcus VG

; Tadei, Wanderli P

; Secundino, Nágila FC

Memórias do Instituto Oswaldo Cruz

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feb 2015, Volume 110 N. 1 Pages 23 - 47

Abstract: En | Text: En | PDF: En

In the Americas, areas with a high risk of malaria transmission are mainly located in the Amazon Forest, which extends across nine countries. One keystone step to understanding the Plasmodium life cycle in Anopheles species from the Amazon Region is to obtain experimentally infected mosquito vectors. Several attempts to colonise Ano- pheles species have been conducted, but with only short-lived success or no success at all. In this review, we review the literature on malaria transmission from the perspective of its Amazon vectors. Currently, it is possible to develop experimental Plasmodium vivax infection of the colonised and field-captured vectors in laboratories located close to Amazonian endemic areas. We are also reviewing studies related to the immune response to P. vivax infection of Anopheles aquasalis, a coastal mosquito species. Finally, we discuss the importance of the modulation of Plasmodium infection by the vector microbiota and also consider the anopheline genomes. The establishment of experimental mosquito infections with Plasmodium falciparum, Plasmodium yoelii and Plasmodium berghei parasites that could provide interesting models for studying malaria in the Amazonian scenario is important. Understanding the molecular mechanisms involved in the development of the parasites in New World vectors is crucial in order to better determine the interaction process and vectorial competence.

https://doi.org/10.1590/0074-02760140266 9346 downloads

Occurrence of apocrine secretion in the larval gut epithelial cells of Aedes aegypti L., Anopheles albitarsis Lynch-Arribálzaga and Culex quinquefasciatus say (Diptera: Culicidae): a defense strategy against infection by Bacillus sphaericus Neide?
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Oliveira, Caroline D

; Tadei, Wanderli P

; Abdalla, Fábio C

Neotropical Entomology

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oct 2009, Volume 38 N. 5 Pages 624 - 631

Abstract: Pt En | Text: Pt En | PDF: Pt | PDF: En

Observou-se hipertrofia das células do epitélio intestinal de Aedes aegypti (L.), Anopheles albitarsis (Lynch-Arribálzaga) e Culex quinquefasciatus (Say) devido ao aumento da atividade secretora intracelular como primeira reação às toxinas das linhagens 2362 e S1116 de Bacillus sphaericus (Neide). Após a hipertrofia epitelial, formaram-se vesículas na porção apical das células, as quais eram compostas de fragmentos de membrana plasmática contendo material de natureza desconhecida em seu interior, caracterizando um tipo de secreção apócrina. A via de contaminação das larvas dos mosquitos por essas bactérias é pelo intestino, através da alimentação. Dependendo da espécie de Culicidade e da linhagem bacteriana utilizada, a hipertrofia do epitélio ocorreu entre 5 a 15 min após a exposição das larvas ao meio contaminado. O segundo aspecto observado no processo de contaminação foi o aumento da atividade de secreção apócrina. As vesículas basófilas que se desprendiam das células permaneciam entre a membrana peritrófica e o lúmen intestinal. Observou-se atividade secretora tanto no grupo controle como no experimental, porém muito mais intensa no grupo experimental. Os Culicidae estudados apresentaram diferenças marcantes nas respostas às toxinas das bactérias utilizadas, sendo C. quinquefasciatus a espécie mais suscetível. As diferenças de reações das células em relação às toxinas produzidas pelas duas linhagens bacterianas são discutidas.

Cell hypertrophy was the first reaction of the gut epithelial cells of Aedes aegypti (L.), Anopheles albitarsis (Lynch-Arribálzaga) and Culex quinquefasciatus (Say) to the toxins of strains 2362 and S1116 of Bacillus sphaericus, as cells had an increase of intracellular secretory activity. Soon after the cell hypertrophy developed, vesicles were formed at the cell apical portion, which detached with the plasma membrane, characterizing a type of apocrine secretion like. The first pathway of contamination of the mosquito larvae by these bacteria is through the gut, by feeding. Depending on the species of Culicidae and on the bacterial strain used, the hypertrophy of the gut epithelium occurred between 5 and 15 min after exposure to the contaminated environment. The second aspect observed after hypertrophy was the increase in apocrine secretion. The basophilic vesicles that detached from the cells remained between the peritrophic membrane and the gut lumen, such vesicles were filled with material of unknown nature. The gut posterior region showed secretory activity in both control and treated larvae, being much more intense in bacteria-exposed larvae. There were remarkable differences in the epithelial cell reaction according to the toxins of the two bacterial strains, but C.quinquefasciatus was the most susceptible. Differences in the gut cell reactions to the toxins produced by the two bacterial strains are discussed.

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Biological activity of neosergeolide and isobrucein B (and two semi-synthetic derivatives) isolated from the Amazonian medicinal plant Picrolemma sprucei (Simaroubaceae)
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Silva, Ellen CC

; Cavalcanti, Bruno C

; Amorim, Rodrigo CN

; Lucena, Jorcilene F

; Quadros, Dulcimar S

; Tadei, Wanderli P

; Montenegro, Raquel C

; Costa-Lotufo, Letícia V

; Pessoa, Cláudia

; Moraes, Manoel O

; Nunomura, Rita CS

; Nunomura, Sergio M

; Melo, Marcia RS

; Andrade-Neto, Valter F de

; Silva, Luiz Francisco R

; Vieira, Pedro Paulo R

; Pohlit, Adrian M

Memórias do Instituto Oswaldo Cruz

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feb 2009, Volume 104 N. 1 Pages 48 - 56

Abstract: En | Text: En | PDF: En

In the present study, in vitro techniques were used to investigate a range of biological activities of known natural quassinoids isobrucein B (1) and neosergeolide (2), known semi-synthetic derivative 1,12-diacetylisobrucein B (3), and a new semi-synthetic derivative, 12-acetylneosergeolide (4). These compounds were evaluated for general toxicity toward the brine shrimp species Artemia franciscana, cytotoxicity toward human tumour cells, larvicidal activity toward the dengue fever mosquito vector Aedes aegypti, haemolytic activity in mouse erythrocytes and antimalarial activity against the human malaria parasite Plasmodium falciparum. Compounds 1 and 2 exhibited the greatest cytotoxicity against all the tumor cells tested (IC50 = 5-27 µg/L) and against multidrug-resistant P. falciparum K1 strain (IC50 = 1.0-4.0 g/L) and 3 was only cytotoxic toward the leukaemia HL-60 strain (IC50 = 11.8 µg/L). Quassinoids 1 and 2 (LC50 = 3.2-4.4 mg/L) displayed greater lethality than derivative 4 (LC50 = 75.0 mg/L) toward A. aegypti larvae, while derivative 3 was inactive. These results suggest a novel application for these natural quassinoids as larvicides. The toxicity toward A. franciscana could be correlated with the activity in several biological models, a finding that is in agreement with the literature. Importantly, none of the studied compounds exhibited in vitro haemolytic activity, suggesting specificity of the observed cytotoxic effects. This study reveals the biological potential of quassinoids 1 and 2 and to a lesser extent their semi-synthetic derivatives for their in vitro antimalarial and cytotoxic activities.

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Detection of dengue virus serotype 3 by reverse transcription-polymerase chain reaction in Aedes aegypti (Diptera, Culicidae) captured in Manaus, Amazonas
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Pinheiro, Valéria CS

; Tadei, Wanderli P

; Barros, Patrícia MSS

; Vasconcelos, Pedro FC

; Cruz, Ana Cecília R

Memórias do Instituto Oswaldo Cruz

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dec 2005, Volume 100 N. 8 Pages 833 - 839

Abstract: En | Text: En | PDF: En

The detection of dengue virus serotypes from Aedes aegypti in Manaus, state of Amazonas was carried out using the reverse transcription-polymerase chain reaction technique. Fourteen pools out 82 (17.1%) were positive for DENV3, providing a minimal infection rate of 2.1% of all analyzed infected female specimens of three different areas of the city.

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The residual effect of deltametrine in the control of Malaria as observed on fifferent types Of walls In the Brazilian Amazon 1
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FIGUEIREDO, Regina

; TADEI, Wanderli P

; THATCHER, Bedsy DUTARY

Acta Amazonica

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sep 1999, Volume 29 N. 3 Pages 411 - 411

Abstract: En | Text: En | PDF: En

The residual power of deltametrine FW (25 mg 1 .a/m2) was evaluated and compared to that of DDT (2 g i.a./m2) by means of biological tests. The different kinds of material used in constructing houses in Amazonia, such as: masonry, wood, and wattle and daub, were used. Data from logistic regression showed that the drop in mortality, the inclination of the curve in relation to time, was similar for the two insecticides in the first samples. The negative coeficient for the variable, months after application, confirmed a reduction in the activity of both insecticides. Wooden and wattle walls showed positive and negative coeficiencies respectively from the beginning. The wooden walls retained a residual effect but the wattle walls were shown to be the least indicated for the application of insecticides The experiments demonstrated a more prolonged residual effect for deltametrine as compared to DDT, and that insecticides work better on brick and cement and wooden walls than they do on wattle and daub constructions. For these reasons, it would be necessary to spray brick and cement walls every 8 months, wooden ones every 9 months and wattle constructions every 7 months to control the vectors of malaria.

https://doi.org/10.1590/1809-43921999293418 746 downloads

THE CONTROL OF ANOPHELINE MOSQUITOS BY THE SPRAYING OF DELTAMETHRIN ON RAFFIA CURTAINS USED IN MINERS' HUTS IN AREAS ENDEMIC FOR MALARIA
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FIGUEIREDO, Regina

; TADEI, Wanderli P.

; THATCHER, Bedsy Dutary

Revista do Instituto de Medicina Tropical de São Paulo

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mar 1998, Volume 40 N. 2 Pages 107 - 111

Abstract: Pt En | Text: Pt En | PDF: Pt | PDF: En

O poder residual da deltametrina FW (25 mg i.a./m2) foi avaliado em cortinas de ráfia tecido sintético, utilizadas na construção das barracas nos garimpos. Foram realizadas provas biológicas de parede, durante 420 dias, sendo as cortinas laterais das barracas enroladas durante o dia e desenroladas no final da tarde. Os dados da regressão logística evidenciaram que a ráfia impregnada com a deltametrina apresenta taxas de mortalidade superiores à tratada com DDT. O poder residual da ráfia/deltametrina mostrou efeito elevado, atingindo índices de mortalidade acima de 85% aos 360 dias, diminuindo em quase 50% aos 420 dias. O efeito do DDT foi reduzido aos 180 dias, chegando a zero de mortalidade ao final do experimento. Mediante o resultado do tratamento dado à ráfia, recomenda-se seu emprego em barracas nos garimpos e áreas endêmicas de malária.

The residual potential of an aqueous solution of Deltamethrin (FW 25 mg i.a./m2) was evaluated on raffia curtains. These are sheets of synthetic material used in the construction of huts to house miners. Experiments were conducted during 420 days and the curtains were always rolled up in the daytime and unrolled in late afternoon. Data analyzed by logarithmic regression indicated that raffia treated with Deltamethrin had higher mortality indices than that covered with DDT. The residual capacity of Deltamethrin on raffia was high. The mortality percentage was above 85% after 360 days and dropped to about 50% at 420 days. The effect of DDT was reduced after 180 days and reached zero by the end of the experiment. Based on the results of these experiments, it is recommended that Deltamethrin be used to spray raffia curtains in mining regions and other areas that are endemic for malaria.

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