Risk analysis for Anastrepha suspensa (Diptera: Tephritidae) and potential areas for its biological control with Diachasmimorpha longicaudata (Hymenoptera: Braconidae) in the Americas.

The Caribbean fruit fly Anastrepha suspensa (Diptera: Tephritidae) is a polyphagous pest causing economic losses in Central America, the Caribbean and South Florida. The parasitoid wasp Diachasmimorpha longicaudata (Hymenoptera: Braconidae) is the main parasitoid of A. suspensa in biological control programs. In this study, by modeling with CLIMEX software, climatically suitable areas were projected according to historical climate data. Areas with overlapping optimal climatic suitability for the joint establishment of the pest and parasitoid were mapped, indicating large areas with host presence in North, Central, and South America, with cold stress being the main climatic factor limiting distribution for both species. Tropical regions have the most potential for invasion, with optimal suitability in many areas. Through the projected distributions, this study can target quarantine strategies in areas most susceptible to invasion and establishment of the pest in each country. In addition, classical biological control with the parasitoid in areas with climatic suitability is also recommended.

Climate suitability modeling for Anastrepha suspensa (Diptera: Tephritidae): current and future invasion risk analysis.

The Caribbean fruit fly, Anastrepha suspensa (Lower, 1862) (Diptera: Tephritidae), is a pest of significant economic importance in Central America and Florida (USA). This study was carried out to examine the influence of climate change on the space-time distribution of A. suspensa on temporal and spatial scales. The CLIMEX software was used to model the current distribution and for climate change. The future distribution was performed using two global climate models (GCMs), CSIRO-Mk3.0 (CS) and MIROC-H (MR), under the emission scenarios (SRES) A2 and A1B for the years 2050, 2080, and 2100. The results indicate a low potential for global distribution of A. suspensa in all scenarios studied. However, tropical areas were identified with high climatic suitability for A. suspensa in South America, Central America, Africa, and Oceania until the end of the century. Projections of areas with climatic suitability for A. suspensa can provide helpful information to develop preventive strategies of phytosanitary management avoiding economic impacts with the introduction of the species.

Anti-Trichomonas vaginalis activity of essential oils extracted from Caatinga Myrtaceae species and chemical composition of Eugenia pohliana DC.

The current trichomoniasis treatment is restrict to 5-nitroimidazole drugs and the emergence of resistant isolates points the need for new therapeutical alternatives. In this study the anti-Trichomonas vaginalis activity of essential oils obtained from Myrtaceae occurring in Caatinga, a plant family with potential antiparasitic activity, was showed. The essential oils varied in their capacity to kill ATCC and fresh clinical T. vaginalis isolates, which was associated with heterogeneity and different patterns of endosymbiosis. Essential oils caused moderate to strong cytotoxicity against mammalian cells, but essential oil of Eugenia pohliana (EOEp) exhibited promising selectivity index towards vaginal epithelial cells. A checkerboard assay revealed a synergistic effect when EOEp and metronidazole were associated, indicating different mechanisms of action. The GC/MS analysis demonstrated the volatile composition of EOEp, with δ-cadinene as majoritary component. This molecule seems to contribute to the trichomonacidal effect and shows potential for the prospection of new antiparasitic compounds.

Chemical composition and biological activities of the essential oil from Eugenia stipitata McVaugh leaves.

In the present study, the volatile components and cytotoxic, antibacterial, antioxidant, and antiprotozoal activities of the essential oil obtained from the leaves of Eugenia stipitata McVaugh (Myrtaceae) grown in the Brazilian Northeast region (Araripe) were investigated. The essential oil was obtained by hydrodistillation. The leaves of E. stipitata provided an oil yield of 0.13 ± 0.01% (w/w). The volatile compounds in the essential oil of E. stipitata were analysed using gas chromatography, and the volatile chemical composition was mainly composed of ß-eudesmol (15.28%), γ-eudesmol (10.85%), elemol (10.21%) and caryophyllene oxide (6.65%). The essential oil of E. stipitata was highly selective against Leishmania braziliensis and L. infantum promastigotes. The essential oil exhibited good antibacterial activity. E. stipitata essential oil showed low free-radical scavenging activity. Our results suggest that the E. stipitata essential oil is a relevant source of the primary compounds required for the development of antibacterial and antiprotozoal drugs.

Seasonal variations in daily mortality associated with exposure to particulates, in Campo Grande, Brazil / Variaciones estacionales de la mortalidad diaria asociada a la exposición a partículas, en Campo Grande, Brasil / Variações sazonais na mortalidade diária associada à exposição a partículas, em Campo Grande, Brasil

Obcjetive: to investigate short-term effects of air pollution, climate variability on respiratory morbidity and mortality from 2005 to 2020. Method: the study was carried out in the city of Campo Grande, Mato Grosso do Sul, Brazil. Daily counts of hospital admissions from 2005 to 2020 were analyzed in relation to daily variations in atmospheric pollutants (NO2, O3) from the Aurea satellite column, OMI sensor. Poisson regression in generalized additive models was used for analysis. The models were adjusted for the effects of temporal trend, seasonality, meteorological factorsand autocorrelation. Results: there was, in the period, an increasing trend in mortality rates and hospital admissions, with an increase in the proportion of deaths from respiratory diseases in relation to other causes. Conclusion: respiratory diseases are worrying causes of hospitalization and death in the population. The results found are consistent with studies that point to an association between short-term variations in air pollutants and the increase in morbidity and mortality in large urban centers.

Objetivo:investigar los efectos a corto plazo de lacontaminación del aire, la variabilidad climática en la morbilidad y mortalidad respiratoria de 2005 a 2020. Método:el estudio se llevó a cabo en la ciudad de Campo Grande, Mato Grosso do Sul, Brasil. Se analizaron los conteos diarios de ingresos hospitalarios de 2005 a 2020 en relación con las variaciones diarias de contaminantes atmosféricos (NO2, O3) de la columna del satélite Aurea, sensor OMI. Para el análisis se utilizó la regresión de Poisson en modelos aditivos generalizados. Los modelos fueron ajustados por los efectos de tendencia temporal, estacionalidad, factores meteorológicos y autocorrelación. Resultados:hubo, en el período, una tendencia creciente en las tasas de mortalidad e ingresos hospitalarios, con aumento en la proporción de muertes por enfermedades respiratorias en relación a otras causas. Conclusión:las enfermedades respiratorias son causas preocupantesde hospitalización y muerte en la población. Las acciones de prevención y atención de estas causas, así como la profundización de la investigación etiológica, deben ser priorizadas en el actual contexto epidemiológico de salud en Brasil. Los resultados encontrados son consistentes con estudios que apuntan a una asociación entre las variaciones a corto plazo de los contaminantes atmosféricos y el aumento de la morbilidad y mortalidad en los grandes centros urbanos.

Objetivo:investigar os efeitos a curto prazo da poluição do ar, variabilidade climática na morbimortalidade respiratória entre os anos de 2005 a 2020. Método: o estudo foi realizado na cidade de Campo Grande, Mato Grosso do Sul, Brasil. As contagens diárias de internações hospitalares entre os anos de 2005 a 2020 foram analisadas em relação às variações diárias de poluentes atmosféricos (NO2, O3) da coluna satélite Aurea, sensor OMI. A regressão de Poisson em modelos aditivos generalizados foi utilizada para análise. Os modelos foram ajustados pelos efeitos de tendência temporal, sazonalidade, fatores meteorológicos e autocorrelação. Resultados: houve, no período, tendência crescente nas taxas de mortalidade e internações hospitalares, com aumento da proporção de óbitos por doenças respiratórias em relação a outras causas. Conclusão: as doenças respiratórias são causas preocupantes de hospitalização e morte na população. Ações de prevenção e atenção a essas causas, bem como a investigação etiológica , devem ser priorizadas no atual contexto epidemiológico da saúde no Brasil. Os resultados encontrados são consistentes com estudos que apontam para uma associação entre as variações de curto prazo dos poluentesatmosféricos e o aumento da morbimortalidade nos grandes centros urbanos.

Oral administration of essential oil from Psidium glaziovianum Kiaersk leaves alleviates pain and inflammation in mice.

Plants of the genus Psidium have been employed in "in natura" consumption and agroindustry, and owing to the diversity of phytochemicals, the development of new pharmaceutical forms has received remarkable research interest. In this study, the essential oil obtained from Psidium glaziovianum (PgEO) leaves were evaluated antinociceptive and anti-inflammatory activities were evaluated in mouse models. Initially, PgEO was characterized by gas chromatography-mass spectrometry and gas chromatography with flame ionization detection, and the profile was dominated by sesquiterpene compounds. In the evaluation of acute antinociceptive activity (abdominal contortions induced by acetic acid, formalin, tail immersion, and hot plate tests), PgEO promoted a reduction in nociception in the chemical and thermal models. Additionally, the potential underlying mechanism was investigated using pain pathway blockers, and the results revealed a combined action of opioidergic and muscarinic pathways. The anti-inflammatory potential was confirmed by anti-edematogenic action, reduced cell migration, pro-inflammatory cytokine production, and granuloma formation in chronic processes. This study provides evidence that PgEO can be effective for the treatment of pain and acute and chronic inflammation.

Leishmanicidal and trypanocidal potential of the essential oil of Psidium myrsinites DC.

Neglected tropical diseases (NTDs) are a group of pathologies caused by infectious agents or parasites, including the protozoa Leishmania sp. and Trypanosoma cruzi, which cause leishmaniasis and Chagas disease, respectively. The complications of the treatment regimen indicate the urgent need to search for new strategies and therapeutic agents. Among these is the essential oil of Psidium myrsinites DC. The essential oil of the leaves (PMEO) was evaluated in vitro, and cytotoxic activity was analysed against promastigotes of Leishmania braziliensis and Leishmania infantum and epimastigotes of Trypanosoma cruzi, as well as mammalian cells. The results showed that the PMEO had relevant activity against L. braziliensis, low cytotoxicity and a high selectivity index SI = 6.6. These results suggest that PMEO has antiparasitic potential against L. braziliensis, making this species is a possible alternative therapeutic source, given its effectiveness in the in vitro tests performed, opening the possibility of new biological studies in vivo.

Relationship of contact angle of spray solution on leaf surfaces with weed control.

The weeds are important in agricultural and livestock areas because these plants can cause several damages, especially in the yield. The herbicide pulverization for weed control is the most used, but the efficiency of the control can be dependent the several factors, for example, the correct chose the herbicide and the mixture or not with adjuvant. This study aimed to evaluate the contact angle of herbicide solution droplets associated with adjuvant when deposited on the leaf surface of different weed species and their relationship with chemical control. For the contact angle experiment, the design was completely randomized, with four repetitions, while for the control experiment, a randomized block design was used, both experiments were arranged in a factorial (4 × 2 + 1) design. Factor A corresponded to four spray solutions containing the herbicide no addition of adjuvants and herbicide associated with adjuvants (vegetable oil, mineral oil, and lecithin), factor B to two herbicide dosages, and additional treatment corresponded to water. The contact angle was determined in six weed species: Crotalaria incana, Lantana camara, Ipomoea grandifolia, Asclepias curassavica, Sida obtusifolia, and Ricinus communis, on the adaxial and abaxial surface of each species, and an artificial surface. For the weed control experiment was used two weed species: C. incana and L. camara. The multivariate analysis allowed the understanding of the behavior of the contact angle of the different groups on the natural and artificial surfaces, due to the formation of factors. For all plants, except for the abaxial surface of I. grandifolia and the adaxial surface of A. curassavica, the association of herbicide and adjuvants reduced contact angle on the surfaces. The chemical control resulted in an indirect relation with contact angle, where smaller contact angles of the herbicide solution resulted in a higher percentage of plant intoxication. Therefore, for this situation, it is recommended to use the herbicide aminopyralid + fluroxypir associated with lecithin.

Real-space renormalization-group treatment of the Maier-Saupe-Zwanzig model for biaxial nematic structures.

The Maier-Saupe-Zwanzig model for the nematic phase transitions in liquid crystals is investigated in a diamond hierarchical lattice. The model takes into account a parameter to describe the biaxiality of the microscopic units. Also, a suitably chosen external field is added to the Hamiltonian to allow the determination of critical parameters associated with the nematic phase transitions. Using the transfer-matrix technique, the free energy and its derivatives are obtained in terms of recursion relations between successive generations of the hierarchical lattice. In addition, a real-space renormalization-group approach is developed to obtain the critical parameters of the same model system. Results of both methods are in excellent agreement. There are indications of two continuous phase transitions. One of them corresponds to a uniaxial-isotropic transition, in the class of universality of the three-state Potts model on the diamond hierarchical lattice. The transition between the biaxial and the uniaxial phases is in the universality class of the Ising model on the same lattice.

Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.

The de novo design of antimicrobial therapeutics involves the exploration of a vast chemical repertoire to find compounds with broad-spectrum potency and low toxicity. Here, we report an efficient computational method for the generation of antimicrobials with desired attributes. The method leverages guidance from classifiers trained on an informative latent space of molecules modelled using a deep generative autoencoder, and screens the generated molecules using deep-learning classifiers as well as physicochemical features derived from high-throughput molecular dynamics simulations. Within 48 days, we identified, synthesized and experimentally tested 20 candidate antimicrobial peptides, of which two displayed high potency against diverse Gram-positive and Gram-negative pathogens (including multidrug-resistant Klebsiella pneumoniae) and a low propensity to induce drug resistance in Escherichia coli. Both peptides have low toxicity, as validated in vitro and in mice. We also show using live-cell confocal imaging that the bactericidal mode of action of the peptides involves the formation of membrane pores. The combination of deep learning and molecular dynamics may accelerate the discovery of potent and selective broad-spectrum antimicrobials.

Compatibility of Bt biopesticides and adjuvants for Spodoptera frugiperda control.

Spodoptera frugiperda is a pest of economic importance for several crops with resistance reports to Bt crops and pesticides. Eco-friendly Bt biopesticides may be an alternative to chemical insecticides due to their selectivity and specificity. However, the efficacy of Bt biopesticides may be influenced by the association with other chemicals, such as adjuvants. This study evaluated the compatibility and toxicity of Bt biopesticides mixed with adjuvants for the control of S. frugiperda. The treatments included the association of Dipel SC and Dipel PM with adjuvants. Compatibility tests were used to evaluate the Bt mixture. Bt suspensions obtained from mixtures of Bt and adjuvants at 106 and 3 × 108 spores/mL-1 were used to evaluate S. frugiperda mortality and distilled water was used as the control. The addition of the adjuvant LI increased growth and sporulation, indicating compatibility with Bt biopesticides. The other adjuvants were toxic to reducing Bt growth and sporulation. Only the mixture of Bt with LI and Bt alone was effective to S. frugiperda. The addition of adjuvants to Bt biopesticide affect the Bt sporulation, growth and mortality.

Chemical composition, antioxidant and antiprotozoal activity of Eugenia gracillima Kiaersk. leaves essential oil.

This work evaluated the volatile composition, antioxidant and antiprotozoal activities of the essential oil obtained from leaves of Eugenia gracillima Kiaersk. (EGEO) grown in Brazilian Northeast area (Araripe, Brazil). The volatile compounds of EGEO were analyzed by GC and GC-MS and its chemical composition is mainly composed of sesquiterpene hydrocarbons (91.22%), oxygenated sesquiterpenes (7.45%) and monoterpene (1.01%). The most abundant volatile constituents of the EGEO were germacrene D (16.10%), γ-muurolene (15.60%), bicyclogermacrene (8.53%), germacrene B (7.43%), and Δ-elemene (6.06%). The oil showed weak to moderate antioxidant activity. EGEO was highly selective to Leishmania braziliensis and Leishmania infantum promastigotes with selective indexes of 73.66 and 71.41, respectively. EGEO did not inhibit Trypanosoma cruzi. These data suggest that the E. gracillima essential oil is a relevant source of lead compounds for development of anti-Leishmania drugs.

Boosting Docking-Based Virtual Screening with Deep Learning.

In this work, we propose a deep learning approach to improve docking-based virtual screening. The deep neural network that is introduced, DeepVS, uses the output of a docking program and learns how to extract relevant features from basic data such as atom and residues types obtained from protein-ligand complexes. Our approach introduces the use of atom and amino acid embeddings and implements an effective way of creating distributed vector representations of protein-ligand complexes by modeling the compound as a set of atom contexts that is further processed by a convolutional layer. One of the main advantages of the proposed method is that it does not require feature engineering. We evaluate DeepVS on the Directory of Useful Decoys (DUD), using the output of two docking programs: Autodock Vina1.1.2 and Dock 6.6. Using a strict evaluation with leave-one-out cross-validation, DeepVS outperforms the docking programs, with regard to both AUC ROC and enrichment factor. Moreover, using the output of Autodock Vina1.1.2, DeepVS achieves an AUC ROC of 0.81, which, to the best of our knowledge, is the best AUC reported so far for virtual screening using the 40 receptors from the DUD.