The severe acute respiratory syndrome (SARS) coronavirus 2 (CoV-2) variant Omicron spread more rapid than the other variants of SARS-CoV-2 virus. Mutations on the Spike (S) protein receptor-binding domain (RBD) are critical for the antibody resistance and infectivity of the SARS-CoV-2 variants. In this study, we have used accelerated molecular dynamics (aMD) simulations and free energy calculations to present a systematic analysis of the affinity and conformational dynamics along with the interactions that drive the binding between Spike protein RBD and human angiotensin-converting enzyme 2 (ACE2) receptor. We evaluate the impacts of the key mutation that occur in the RBDs Omicron and other variants in the binding with the human ACE2 receptor. The results show that S protein Omicron has stronger binding to the ACE2 than other variants. The evaluation of the decomposition energy per residue shows the mutations N440K, T478K, Q493R and Q498R observed in Spike protein of SARS-CoV-2 provided a stabilization effect for the interaction between the SARS-CoV-2 RBD and ACE2. Overall, the results demonstrate that faster spreading of SARS-CoV-2 Omicron may be correlated with binding affinity of S protein RBD to ACE2 and mutations of uncharged residues to positively charged residues such as Lys and Arg in key positions in the RBD.

The severe acute respiratory syndrome (SARS) coronavirus 2 (CoV-2) variant Omicron spread more rapid than the other variants of SARS-CoV-2 virus. Mutations on the spike (S) protein receptor-binding domain (RBD) are critical for the antibody resistance and infectivity of the SARS-CoV-2 variants. In this study, we have used accelerated molecular dynamics (aMD) simulations and free energy calculations to present a systematic analysis of the affinity and conformational dynamics along with the interactions that drive the binding between Spike protein RBD and ACE2 receptor. We evaluate the impacts of the key mutation that occur in the RBDs Omicron and other variants in the binding with the human ACE2 receptor. The results shows that S protein Omicron have stronger binding to the ACE2 than other variants. The evaluation of the decomposition energy per residue shows the mutations N440K, T478K, Q493R and Q498R observed in Spike protein of SARS-CoV-2 provided a stabilization effect for the interaction between the SARS-CoV-2 RBD and ACE2. Overall, the results demonstrate that faster spreading of SARS-CoV-2 omicron may be correlated with binding affinity of S protein RBD to ACE2 and mutations of uncharged residues to positively charged residues such as Lys and Arg in key positions in the RBD.

Due to the economic potential of camu-camu, considering its high concentration of vitamin C, the aim of this work was to evaluate the quality and genetic variability seven accessions of camucamu conserved in genebank (BAG) of Embrapa Amazônia Oriental, in the state of Pará, Amazon region, Brazil. The fruits of camucamuzeiro were analyzed for physicochemical characterization (standard methodologies) and mineral composition. The data were subjected to multivariate statistical analysis, using the techniques of cluster analysis and principal component analysis. The formation of different groups for each genotype, which shows the genetic variability and the dissimilarity of the genotypes in the species data, may be used to guide the selection of promising genotypes to enrich the programs of genetic improvement of the camucamuzeiro. Ascorbic acid showed levels above 1000 mg 100 g -1 , however, genotypes 4, 1 and 2 show the highest potential and the most promising nutritional capacity, but genotype 4 showed good characteristics for the moisture, acidity, carbohydrates, Cu and Zn and differs totally from others about the total soluble solids (TSS) and flavon-3-ol, features that make it the most promising genotype. It was possible to separate the seven different genotypes using multivariate analysis (hierarchical cluster analysis-HCA and principal component analysis-PCA).

Camucamuzeiro (Myrciaria dubia) is a Brazilian native plant little studied as to the chemical composition of its fruits, mainly in relation to the inorganic compounds. Because it has great nutritional value due to its high amount of vitamin C, the full use of its fruits can meet the nutritional needs when incorporated into the diet. The objective of this study was to determine the nutritional composition related to the presence of the Al, Ca, Cu, Fe, K, Mg, Mn, Na and Zn elements in pulps, barks and seeds of seven camu-camu genotypes Germplasm Bank (BAG) of the Embrapa Amazônia Oriental camucamuzeiro in the State of Pará, aiming to select the genotype with the highest nutritional value, using multivariate analysis tools. The concentrations of the Ca, Cu, Mg, Mn, K and Na minerals in the barks were higher than those found in seeds and pulps. On the other hand, lower levels of aluminum were observed, which corroborates the need to use the whole fruit in human food. The mineral composition of the genotypes M66 and M13 demonstrated great nutritional importance and the possibility of the camu-camu fruit contribution to the nutritional status of the population and commercial importance.

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