Insight into the interaction between α-lapachone and bovine serum albumin employing a spectroscopic and computational approach

<p class="Mabstract">Serum albumin is the most abundant protein in blood plasma; among its functions is the transport of a high variety of drugs in the body. Quinones show several biological and pharmacological activities, such as anti-malarial, antitumor, anti-microbial, anti-inflammatory and anti-parasitic. We report fluorescence and circular dichroism (CD) spectroscopic studies to try to understand the interaction process between α-lapachone (α-LAP) and bovine serum albumin (BSA). Studies using computational methods, such as molecular docking, were performed to identify the main cavity in which this interaction occurs as well as the type of intermolecular interactions between the amino acid residues from albumin and the ligand. The BSA fluorescence quenching by added α-LAP is a static process, indicating an initial association BSA: α-LAP. The K_a and K_b values for the interaction BSA: α-LAP are in the range 10⁵-10⁴ L∙mol^-1, indicating a strong binding between these two species. CD data show that there is no significant perturbation on the secondary structure of the protein with binding. The negative ΔG^o values are consistent with spontaneous binding occurring endothermically (ΔH^o = 127 kJ∙mol^-1), and possibly driven by hydrophobic factors (ΔS^o = 0.526 kJ∙mol^-1∙s^-1). The number of binding sites (<em>n</em>) indicates the existence of just one main binding site in BSA for α-LAP, with molecular docking results showing that it binds preferentially to the albumin in the domain IIA, where the Trp-212 residue is located. The ligand interacts <em>via</em> hydrogen bond with Arg-259 and Tyr-149 residues and <em>via</em> T-stacking with the fluorophore Trp-212 residue.</p

Phenolic hydrogen abstraction by the triplet excited state of thiochromanone: a laser flash photolysis study

Triplet ketones are known to oxidize biological substrates which can lead to damage of several biomolecules such as amino acids, nucleosides and DNA. As part of our systematic study on the interaction between carbonyl compounds and phenols, the triplet reactivity of thiochromanone (1) towards substituted phenols, in acetonitrile, was investigated employing the laser flash photolysis technique. The quenching rate constants ranged from (1.1 ± 0.1) × 10(8) L mol-1 s-1 (4-cyanophenol) to (5.8 ± 1.0) × 10(9) L mol-1 s-1 (hydroquinone). A Hammett plot for the reaction of triplet 1 with phenols containing polar substituents resulted in a reaction constant &#961; = -0.90. This negative value observed for the reaction constant &#961; is in accord with a mechanism in which the hydrogen transfer from phenols to the triplet carbonyl involves a coupled electron/proton transfer

Non-invasive characterization of the painting Saint John the Evangelist by means spectroscopic methods

In this work, the pigments and ground layers of the Saint John the Evangelist painting were analyzed using the techniques of computed radiography, X-ray fluorescence (XRF), and micro-Raman spectroscopy. The painting was purchased by a collector at auction as a 19th-century work of art of unknown authorship. XRF analyzes were performed with a voltage of 40 kV, current of 50 µA, and acquisition time of 60 s. Micro-Raman spectroscopy measurements of a black fragment sample were performed with the Thermo Scientific – DXR2 Raman microscope equipment. The sample was excited by the adjusted 785 nm laser source with a power of 4 mW, focused on the sample using a 100x objective. It was possible to characterize the pigments used in the painting of São João Evangelista as Lead White, Vermilion, Carbon Black, and Ocher. No areas of repainting and modern pigments were identified that could suggest any type of intervention

Checklist of the birds of Mato Grosso do Sul state, Brazil: diversity and conservation

Several phytogeographic regions (Cerrado, Pantanal, Atlantic Forest, Gran Chaco, and Chiquitano Dry Forests) converge in the state of Mato Grosso do Sul, Brazil, and influence regional biodiversity. Despite a list of birds in the state of Mato Grosso do Sul being published by Nunes et al. (2017), it is necessary to update and critically review avifauna records. In this study, we gathered the results of several records obtained from species lists and online data platforms of the 336 sites in this state over the last decades and grouped them into Main (Primary and Secondary) and Tertiary Lists. The avifauna of Mato Grosso do Sul is composed of 678 species, of which 643 (95%) have records proving their occurrence (Primary List), whereas 34 still lack documentation (Secondary List). The number of related species for Mato Grosso do Sul represents 34% of the Brazilian avifauna. Some species stand out for their unique occurrence in Mato Grosso do Sul, such as Melanerpes cactorum, Celeus lugubris, Phaethornis subochraceus, and Cantorchilus guarayanus, reflecting the influence of different phytogeographic regions of the Chaco and Chiquitano Dry Forests. Migrants represent 20% of the bird community occurring in the state, of which 93 species correspond to migrants from various regions of South America (south and west) and 40 to boreal migrants. Thirty-three species perform nomadic movements across the Pantanal Plain and other regions of the state. Thirty-one species are included in some conservation-threatened categories of global and/or national endangered species lists. Other 30 species are included in the near-threatened category at the global level and 23 at the national level. In addition, species typical of dry forests (in Serra da Bodoquena and Maciço do Urucum) and those from the Atlantic Forest in the south of the state deserve attention due to their restricted distribution and the high anthropogenic pressure on their habitat

Checklist of the birds of Mato Grosso do Sul state, Brazil: diversity and conservation

Several phytogeographic regions (Cerrado, Pantanal, Atlantic Forest, Gran Chaco, and Chiquitano Dry Forests) converge in the state of Mato Grosso do Sul, Brazil, and influence regional biodiversity. Despite a list of birds in the state of Mato Grosso do Sul being published by Nunes et al. (2017), it is necessary to update and critically review avifauna records. In this study, we gathered the results of several records obtained from species lists and online data platforms of the 336 sites in this state over the last decades and grouped them into Main (Primary and Secondary) and Tertiary Lists. The avifauna of Mato Grosso do Sul is composed of 678 species, of which 643 (95%) have records proving their occurrence (Primary List), whereas 34 still lack documentation (Secondary List). The number of related species for Mato Grosso do Sul represents 34% of the Brazilian avifauna. Some species stand out for their unique occurrence in Mato Grosso do Sul, such as Melanerpes cactorum, Celeus lugubris, Phaethornis subochraceus, and Cantorchilus guarayanus, reflecting the influence of different phytogeographic regions of the Chaco and Chiquitano Dry Forests. Migrants represent 20% of the bird community occurring in the state, of which 93 species correspond to migrants from various regions of South America (south and west) and 40 to boreal migrants. Thirty-three species perform nomadic movements across the Pantanal Plain and other regions of the state. Thirty-one species are included in some conservation-threatened categories of global and/or national endangered species lists. Other 30 species are included in the near-threatened category at the global level and 23 at the national level. In addition, species typical of dry forests (in Serra da Bodoquena and Maciço do Urucum) and those from the Atlantic Forest in the south of the state deserve attention due to their restricted distribution and the high anthropogenic pressure on their habitat

Whole-genome sequencing of 1,171 elderly admixed individuals from Brazil

As whole-genome sequencing (WGS) becomes the gold standard tool for studying population genomics and medical applications, data on diverse non-European and admixed individuals are still scarce. Here, we present a high-coverage WGS dataset of 1,171 highly admixed elderly Brazilians from a census-based cohort, providing over 76 million variants, of which ~2 million are absent from large public databases. WGS enables identification of ~2,000 previously undescribed mobile element insertions without previous description, nearly 5 Mb of genomic segments absent from the human genome reference, and over 140 alleles from HLA genes absent from public resources. We reclassify and curate pathogenicity assertions for nearly four hundred variants in genes associated with dominantly-inherited Mendelian disorders and calculate the incidence for selected recessive disorders, demonstrating the clinical usefulness of the present study. Finally, we observe that whole-genome and HLA imputation could be significantly improved compared to available datasets since rare variation represents the largest proportion of input from WGS. These results demonstrate that even smaller sample sizes of underrepresented populations bring relevant data for genomic studies, especially when exploring analyses allowed only by WGS

Strategies in the use of light energy by Genipa spruceana Steyerm seedlings subjected to flooding

In an attempt to elucidate strategies in the use of light energy by G. spruceana seedlings subjected to flooding, we investigated the capacity of light capture and use of light energy by G. spruceana in three growing conditions: 1- absence of flooding (SA), 2- partially flooded (PA) and 3- totally flooded (TA). Destructive and non-destructive measurements, such as specific leaf area, chloroplast pigment (chlorophyll and carotenoids) content and fluorescence analyses, were made at regular intervals over a period of 90 days. All parameters decreased in seedlings subjected to flooding. Plants of treatment TA dropped all of their leaves after 30 days of complete submergence. Chloroplast pigment content differed between treatments SA and TA after 30 days from the start of the experiment; whereas SA and PA plants only differed for this variable after 90 days. Plants subjected to flooding (PA and TA) exhibited high dissipation of photochemical de-excitation (DIo/ABS), indicating a limited efficiency of light energy use. This fact was proven by the performance index (PI ABS) only in analyses after 90 days, and no significant difference was verified for PI ABS among treatments up to 30 days. Therefore, considering that G. spruceana seedlings subjected to flooding reduced the chloroplast pigment content more quickly than PI ABS, we suggest that the light energetic flux in G. spruceana seedlings subjected to flooding, in the beginning, is more restricted to a decrease in the structures that captures light (reduction chlorophyll pigment content) than how the photosynthetic apparatus functions (alterations in photochemical efficiency of photosystem II).Na tentativa de elucidar estratégias de utilização da energia luminosa em plantas jovens de Genipa spruceana Steyerm submetidas ao alagamento, nós investigamos a capacidade de captura e uso de energia luminosa em G. spruceana sob três condições de crescimento1- ausência de alagamento (SA), 2- plantas parcialmente alagadas (PA) e 3- plantas totalmente alagadas (TA). Medidas de área foliar específica, teores de pigmentos cloroplastídicos e fluorescência da clorofila a foram feitas em intervalos regulares no período de 90 dias. Todos os parâmetros analisados diminuíram em condições de alagamento (PA e TA). Aos 30 dias, as plantas no tratamento TA sofreram abscisão foliar. Os teores dos pigmentos cloroplastídicos (clorofilas e carotenóides) entre os tratamentos SA e TA diferiram aos 30 dias. Ao passo que, somente foi possível verificar diferenças entre os tratamentos SA e PA aos 90 dias. As plantas submetidas ao alagamento (PA e TA) exibiram alta dissipação de energia de excitação (DIo/ABS) indicando limitada eficiência na utilização da energia luminosa. Este fato foi comprovado pelos resultados do índice de desempenho (PI ABS) somente ao fim do período experimental (90 dias). Mas, não foi verificado diferença para PI ABS entre os tratamentos aos 30 dias. Portanto, considerando que G. spruceana submetidas ao tratamento TA reduziram seus teores de clorofilas mais rapidamente do que decrescem seus PI ABS, sugere-se que o fluxo de energia luminosa em plântulas de G. spruceana sob alagamento total, no início, é mais restringido pelo decréscimo na estrutura de captura de luz (diminuição dos pigmentos cloroplastídicos) do que no funcionamento do aparato fotossintético (alterações na eficiência fotoquímica do fotossistema II)