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.

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

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.

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.