Supercritical Technology as an Efficient Alternative to Cold Pressing for Avocado Oil: A Comparative Approach.

Avocado oil is rich in nutrients beneficial to human health, such as monounsaturated fatty acids, phenolic compounds, tocopherol, and carotenoids, with numerous possibilities for application in industry. This review explores, through a comparative approach, the effectiveness of the supercritical oil extraction process as an alternative to the conventional cold-pressing method, evaluating the differences in the extraction process steps through the effect of temperature and operating pressure on bioactive quality and oil yield. The results reveal that supercritical avocado oil has a yield like that of mechanical cold pressing and superior functional and bioactive quality, especially in relation to α-tocopherol and carotenoids. For better use and efficiency of the supercritical technology, the maturation stage, moisture content, fruit variety, and collection period stand out as essential factors to be observed during pre-treatment, as they directly impact oil yield and nutrient concentration. In addition, the use of supercritical technology enables the full use of the fruit, significantly reducing waste, and adds value to the agro-industrial residues of the process. It produces an edible oil free of impurities, microorganisms, and organic solvents. It is a green, environmentally friendly technology with long-term environmental and economic advantages and an interesting alternative in the avocado market.

SARS-CoV-2 external structures interacting with nanospheres using docking and molecular dynamics.

Coronavirus is caused by the SARS-CoV-2 virus has shown rapid proliferation and scarcity of treatments with proven effectiveness. In this way, we simulated the hospitalization of carbon nanospheres, with external active sites of the SARS-CoV-2 virus (M-Pro, S-Gly and E-Pro), which can be adsorbed or inactivated when interacting with the nanospheres. The computational procedures performed in this work were developed with the SwissDock server for molecular docking and the GROMACS software for molecular dynamics, making it possible to extract relevant data on affinity energy, distance between molecules, free Gibbs energy and mean square deviation of atomic positions, surface area accessible to solvents. Molecular docking indicates that all ligands have an affinity for the receptor's active sites. The nanospheres interact favorably with all proteins, showing promising results, especially C60, which presented the best affinity energy and RMSD values ​​for all protein macromolecules investigated. The C60 with E-Pro exhibited the highest affinity energy of -9.361 kcal/mol, demonstrating stability in both molecular docking and molecular dynamics simulations. Our RMSD calculations indicated that the nanospheres remained predominantly stable, fluctuating within a range of 2 to 3 Å. Additionally, the analysis of other structures yielded promising results that hold potential for application in other proteases.Communicated by Ramaswamy H. Sarma.

Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics.

The new coronavirus, SARS-CoV-2, caused the COVID-19 pandemic, characterized by its high rate of contamination, propagation capacity, and lethality rate. In this work, we approach the use of phthalocyanines as an inhibitor of SARS-CoV-2, as they present several interactive properties of the phthalocyanines (Pc) of Cobalt (CoPc), Copper (CuPc) and without a metal group (NoPc) can interact with SARS-CoV-2, showing potential be used as filtering by adsorption on paints on walls, masks, clothes, and air conditioning filters. Molecular modeling techniques through Molecular Docking and Molecular Dynamics were used, where the target was the external structures of the virus, but specifically the envelope protein, main protease, and Spike glycoprotein proteases. Using the g_MM-GBSA module and with it, the molecular docking studies show that the ligands have interaction characteristics capable of adsorbing the structures. Molecular dynamics provided information on the root-mean-square deviation of the atomic positions provided values between 1 and 2.5. The generalized Born implicit solvation model, Gibbs free energy, and solvent accessible surface area approach were used. Among the results obtained through molecular dynamics, it was noticed that interactions occur since Pc could bind to residues of the active site of macromolecules, demonstrating good interactions; in particular with CoPc. Molecular couplings and free energy showed that S-gly active site residues interacted strongly with phthalocyanines with values ​​of - 182.443 kJ/mol (CoPc), 158.954 kJ/mol (CuPc), and - 129.963 kJ/mol (NoPc). The interactions of Pc's with SARS-CoV-2 may predict some promising candidates for antagonists to the virus, which if confirmed through experimental approaches, may contribute to resolving the global crisis of the COVID-19 pandemic.

Chemical composition, antimicrobial and antifungal activity of Lippia Thymoide essential oil in oral pathogens

Aim: This study evaluated the chemical composition of Lippia thymoides (Lt) essential oil and its antimicrobial activity against fungal strains of Candida albicans (Ca) and Gram-negative bacteria Prevotella intermedia (Pi) and Fusobacterium nucleatum (Fn). Methods: Lt essential oil was obtained by hydrodistillation apparatus with a modified Clevenger extension. The chemical analysis was analyzed by gas phase chromatography and mass spectrometry on Shimadzu QP 2010 plus. Sample sensitivity evaluation was performed by ABHb-inoculum and culture plates were developed with triphenyltetrazolium chloride, also Fn and Pi samples analysis were in anaerobic environment and Ca sample analysis was performed in aerobic environment. The minimum inhibitory concentration (CIM) was determinated by microdilution in eppendorfs tubes. Results: The chemical analysis showed that Thymol (59,91%) is the main compound found in Lt essential oil, also other antifungal and antimicrobial agents were present γ-terpinene (8.16%), p-cymene (7.29%) and ß-caryophyllene (4.49%), Thymol is a central ingredient of many medicinal plants and has a potent fungicidal, bactericidal and antioxidant activity, it has been previously shown to have anti-inflammatory activity against Periodontal Disease (PD) cause can reduces prostanoids, interleukins, leukotrienes levels in periodontium. CIM result Pi was 6.5 µg/mL, Fn was 1.5 µg/mL and Ca was 0.19 µg/mL. Conclusion: The antimicrobial activity of L. thymoides, through the compound Thymol, has been shown promising potential against gram-negative periodontopathogenic bacteria and fungi whose therapeutic arsenal is still very restricted

Interactions of Ozone-Functionalized Activated Charcoal with SARS-Cov-2 Proteases Using Molecular Docking and Dynamics.

The high contamination by the SARS-Cov-2 virus has led to the search for ways to minimize contagion. Masks are used as part of a strategy of measures to suppress transmission and save lives. However, they are not sufficient to provide an adequate level of protection against COVID-19. Activated charcoal has an efficient antibacterial action, adsorption and low cost. Here, the interaction between two molecules of activated carbon was analyzed, interacting with two structures of the SARS-Cov-2, through docking and molecular dynamics using the platforms Autodock Vina 4.2.6, Gaussian 09 and Amber 16. As a result, the complexes from ozone-functionalized coal to viral structures happen mainly through hydrophobic interactions at the binding site of each receptor. The values of the mean square deviations of the two systems formed by ligands/receptors and showed better stability. The results of Gibbs free energy showed a better interaction between proteins and functionalized charcoal, with △Gtotal values of -48.530 and -38.882 kcal/mol. Thus, the set formed by combinations of proteins with functionalized activated carbon tends to more efficiently adsorb the protein components of the coronavirus to the pores of the activated carbon with ozone during filtration.

Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics.

Hormones are a dangerous group of molecules that can cause harm to humans. This study based on classical molecular dynamics proposes the nanofiltration of wastewater contaminated by hormones from a computer simulation study, in which the water and the hormone were filtered in two single-walled nanotube compositions. The calculations were carried out by changing the intensities of the electric field that acted as a force exerting pressure on the filtration along the nanotube, in the simulation time of 100 ps. The hormones studied were estrone, estradiol, estriol, progesterone, ethinylestradiol, diethylbestrol, and levonorgestrel in carbon nanotubes (CNTs) and boron nitride (BNNTs). The most efficient nanofiltrations were for fields with low intensities in the order of 10-8 au and 10-7 au. The studied nanotubes can be used in membranes for nanofiltration in water treatment plants due to the evanescent field potential caused by the action of the electric field inside. Our data showed that the action of EF in conjunction with the van der Walls forces of the nanotubes is sufficient to generate the attractive potential. Evaluating the transport of water molecules in CNTs and BNNTs, under the influence of the electric field, a sequence of simulations with the same boundary conditions was carried out, seeking to know the percentage of water molecules filtered in the nanotubes.

Bioactive Compounds and Evaluation of Antioxidant, Cytotoxic and Cytoprotective Effects of Murici Pulp Extracts (Byrsonima crassifolia) Obtained by Supercritical Extraction in HepG2 Cells Treated with H2O2.

The use of clean technologies in the development of bioactive plant extracts has been encouraged, but it is necessary to verify the cytotoxicity and cytoprotection for food and pharmaceutical applications. Therefore, the objective of this work was to obtain the experimental data of the supercritical sequential extraction of murici pulp, to determine the main bioactive compounds obtained and to evaluate the possible cytotoxicity and cytoprotection of the extracts in models of HepG2 cells treated with H2O2. The murici pulp was subjected to sequential extraction with supercritical CO2 and CO2+ethanol, at 343.15 K, and 22, 32, and 49 MPa. Higher extraction yields were obtained at 49 MPa. The oil presented lutein (224.77 µg/g), oleic, palmitic, and linoleic, as the main fatty acids, and POLi (17.63%), POO (15.84%), PPO (13.63%), and LiOO (10.26%), as the main triglycerides. The ethanolic extract presented lutein (242.16 µg/g), phenolic compounds (20.63 mg GAE/g), and flavonoids (0.65 mg QE/g). The ethanolic extract showed greater antioxidant activity (122.61 and 17.14 µmol TE/g) than oil (43.48 and 6.04 µmol TE/g). Both extracts did not show cytotoxicity and only murici oil showed a cytoprotective effect. Despite this, the results qualify both extracts for food/pharmaceutical applications.

Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol.

Herein, we present the results of our study on the thermodynamic properties of the isomers of butanol (n-butanol, 2-butanol, i-butanol, and t-butanol) to evaluate their thermodynamic potential as a complementary biofuel and/or substitute for ethanol and gasoline. The Gaussian09W software was used to perform molecular geometry optimization calculations using density functional theory with the B3lyp hybrid function using the base set 6-311++g(d,p) and the compound methods G3, G4, and CBS-QB3. Calculations of the fundamental frequency of the molecules were performed to obtain the molecular vibration modes for the respective frequencies. These calculations provided thermodynamic parameters such as the entropy, enthalpy, and specific molar heat at constant pressure, all as a function of the temperature. The parameter values obtained by each method were compared to the experimental values available in the literature. The results showed good accuracy, especially those obtained at the B3lyp/6-311++g(d,p) level for n-butanol. The error between the theoretical and experimental values for the combustion enthalpy of n-butanol was less than 4% at 298.15 K; due to the good prediction of its thermodynamic properties, we used n-butanol as a model for the prediction of other thermodynamic properties. We started a molecular docking study of four ligands, namely, n-butanol, ethanol, propanol, heptane, isooctane, and methanol interacting with butanol isomers. The highest values of affinity energy found were for N-butanol. The possible formation of hydrogen bonds, associations by means of London forces, hydrogen, and alkyl interactions were analyzed. n-Butanol was added to ethanol-gasoline mixtures in the temperature range of 298.15 to 600 K and the results suggest that n-butanol has a higher calorific value than gasoline-ethanol mixtures in G30E, G40E, G50E, G60E, G70E, G80E, G90E, and E100 blends. As such, n-butanol releases greater amounts of heat during combustion and is thus a viable alternative to biofuels.

Polysaccharides obtained from natural edible sources and their role in modulating the immune system: Biologically active potential that can be exploited against COVID-19.

BACKGROUND: The global crisis caused by the outbreak of severe acute respiratory syndrome caused by the SARS-CoV-2 virus, better known as COVID-19, brought the need to improve the population's immunity. The foods rich in polysaccharides with immunomodulation properties are among the most highly rated to be used as immune response modulators. Thus, the use of polysaccharides obtained from food offers an innovative strategy to prevent serious side effects of viral infections. SCOPE AND APPROACH: This review revisits the current studies on the pathophysiology of SARS-CoV-2, its characteristics, target cell interactions, and the possibility of using polysaccharides from functional foods as activators of the immune response. Several natural foods are explored for the possibility of being used to obtain polysaccharides with immunomodulatory potential. And finally, we address expectations for the use of polysaccharides in the development of potential therapies and vaccines. KEY FINDINGS AND CONCLUSIONS: The negative consequences of the SARS-CoV-2 pandemic across the world are unprecedented, thousands of lives lost, increasing inequalities, and incalculable economic losses. On the other hand, great scientific advances have been made regarding the understanding of the disease and forms of treatment. Polysaccharides, due to their characteristics, have the potential to be used as potential drugs with the ability to modulate the immune response. In addition, they can be used safely, as they have no toxic effects, are biocompatible and biodegradable. Finally, these biopolymers can still be used in the development of new therapies and vaccines.

Chemical Composition, Antimicrobial Properties of Siparuna guianensis Essential Oil and a Molecular Docking and Dynamics Molecular Study of its Major Chemical Constituent.

The essential oil of Siparuna guianensis was obtained by hydrodistillation. The identification of the chemical compounds was performed by gas chromatography coupled with mass spectrometry (GC/MS). Antimicrobial activity was investigated for four microorganisms: Streptococcus mutans (ATCC 3440), Enterococcus faecalis (ATCC 4083), Escherichia coli (ATCC 25922), and Candida albicans (ATCC-10231). The studies of doping and molecular dynamics were performed with the molecule that presented the highest concentration of drug-target proteins, 1IYL (C. albicans), 1C14 (E. coli), 2WE5 (E. faecalis), and 4TQX (S. mutans). The main compounds identified were: Curzerene (7.1%), γ-Elemene (7.04%), Germacrene D (7.61%), trans-ß-Elemenone (11.78%), and Atractylone (18.65%). Gram positive bacteria and fungi were the most susceptible to the effects of the essential oil. The results obtained in the simulation showed that the major compound atractylone interacts with the catalytic sites of the target proteins, forming energetically favourable systems and remaining stable during the period of molecular dynamics.

Occurrence and possible roles of polysaccharides in fungi and their influence on the development of new technologies.

The article summarizes the roles of polysaccharides in the biology of fungi and their relationship in the development of new technologies. The comparative approach between the evolution of fungi and the chemistry of glycobiology elucidated relevant aspects about the role of polysaccharides in fungi. Also, based on the knowledge of fungal glycobiology, it was possible to address the development of new technologies, such as the production of new anti-tumor drugs, vaccines, biomaterials, and applications in the field of robotics. We conclude that polysaccharides activate pathways of apoptosis, secretion of pro-inflammatory substances, and macrophage, inducing anticancer activity. Also, the activation of the immune system, which opens the way for the production of vaccines. The development of biomaterials and parts for robotics is a promising and little-explored field. Finally, the article is multidisciplinary, with a different and integrated approach to the role of nature in the sustainable development of new technologies.

Interactions Between Remdesivir, Ribavirin, Favipiravir, Galidesivir, Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID:6LU7) Using Molecular Docking.

We started a study on the molecular docking of six potential pharmacologically active inhibitors compounds that can be used clinically against the COVID-19 virus, in this case, remdesivir, ribavirin, favipiravir, galidesivir, hydroxychloroquine and chloroquine interacting with the main COVID-19 protease in complex with a COVID-19 N3 protease inhibitor. The highest values of affinity energy found in order from highest to lowest were chloroquine (CHL), hydroxychloroquine (HYC), favipiravir (FAV), galidesivir (GAL), remdesivir (REM) and ribavirin (RIB). The possible formation of hydrogen bonds, associations through London forces and permanent electric dipole were analyzed. The values of affinity energy obtained for the hydroxychloroquine ligands was -9.9 kcal/mol and for the chloroquine of -10.8 kcal/mol which indicate that the coupling contributes to an effective improvement of the affinity energies with the protease. Indicating that, the position chosen to make the substitutions may be a pharmacophoric group, and cause changes in the protease.

Obtaining extracts rich in antioxidant polysaccharides from the edible mushroom Pleurotus ostreatus using binary system with hot water and supercritical CO2.

Pleurotus ostreatus is an edible mushroom with pharmacological potential, due to its metabolites, mainly polysaccharides. On here, the development of a new methodology for the recovery of extract rich in antioxidant polysaccharide was reported. The extracts were characterized, evaluated for antioxidant activity in vitro and in cell models and cytotoxicity. The best defined extraction condition was 25 MPa, 433.15 K, and 20% H2O, with 30.69% of the total yield and 0.921 mg of CHO3. The anomeric bonds, identified in the FTIR and NMR spectrum, indicate that the extracts are a mixture of heteropolysaccharides, ß-glucans, α-glucans, and oligosaccharides. The best extraction condition has 80.83% of antioxidant activity, without cytotoxic effect in vitro. In addition to antioxidant activity in cell model, increasing protection against oxidative damage induced by H2O2. Finally, H2O + CO2-SFE technology can be used to obtain extracts rich in antioxidant polysaccharides with pharmacological and food potential.

Chemical profile of Lippia thymoides, evaluation of the acetylcholinesterase inhibitory activity of its essential oil, and molecular docking and molecular dynamics simulations.

The essential oils of the fresh and dry flowers, leaves, branches, and roots of Lippia thymoides were obtained by hydrodistillation and analyzed using gas chromatography (GC) and GC-mass spectrometry (MS). The acetylcholinesterase inhibitory activity of the essential oil of fresh leaves was investigated on silica gel plates. The interactions of the key compounds with acetylcholinesterase were simulated by molecular docking and molecular dynamics studies. In total, 75 compounds were identified, and oxygenated monoterpenes were the dominant components of all the plant parts, ranging from 19.48% to 84.99%. In the roots, the main compounds were saturated and unsaturated fatty acids, having contents varying from 39.5% to 32.17%, respectively. In the evaluation of the anticholinesterase activity, the essential oils (detection limit (DL) = 0.1 ng/spot) were found to be about ten times less active than that of physostigmine (DL = 0.01ng/spot), whereas thymol and thymol acetate presented DL values each of 0.01 ng/spot, equivalent to that of the positive control. Based on the docking and molecular dynamics studies, thymol and thymol acetate interact with the catalytic residues Ser203 and His447 of the active site of acetylcholinesterase. The binding free energies (ΔGbind) for these ligands were -18.49 and -26.88 kcal/mol, demonstrating that the ligands are able to interact with the protein and inhibit their catalytic activity.