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N2 and O6 substituted guanine derivatives are well-known as potent and selective CDK2 inhibitors. The ability of molecular docking using the program AutoDock3 and the hybrid method ONIOM, to obtain some quantum chemical descriptors with the aim to successfully rank these inhibitors, was assessed. The quantum chemical descriptors were used to explain the affinity, of the series studied, by a model of the CDK2 binding site. The initial structures were obtained from docking studies and the ONIOM method was applied with only a single point energy calculation on the protein-ligand structure. We obtained a good correlation model between the ONIOM derived quantum chemical descriptor "H-bond interaction energy" and the experimental biological activity, with a correlation coefficient value of R = 0.80 for 75 compounds. To the best of our knowledge, this is the first time that both methodologies are used in conjunction in order to obtain a correlation model. The model suggests that electrostatic interactions are the principal driving force in this protein-ligand interaction. Overall, the approach was successful for the cases considered, and it suggests that could be useful for the design of inhibitors in the lead optimization phase of drug discovery.

The research was aimed to investigate the characteristic and catalytic properties of mixed-phase alumina catalysts and Ag/Li modified mixed-phase alumina catalysts. In the first part, ethanol dehydration over mixed-phase alumina catalysts was investigated. The mixed gamma and chi phase alumina prepared by the solvothermal method of the mixed solution (toluene and 1-butanol) displays the attractive chemical and physical properties for the catalytic dehydration of ethanol to ethylene. The high acid site density apparently results in high catalytic activity for the mixed ɣ- and χ- alumina with 50 wt% of ɣ- and χ phases (CHI50). Moreover, the large amount of the adsorbed water on alumina surface can result in increased ethylene selectivity as observed by XPS analysis. In the second part, the influences of Ag/Li modification on mixed-phase alumina was investigated for oxidative dehydrogenation of ethanol to acetaldehyde. The result shows that high catalytic activity and acetaldehyde selectivity for Ag/Li modified the mixed ɣ- and χ- alumina with 50 wt% of ɣ- and χ phases (AgLi-CHI50) corresponded to the oxidation state and reduction behavior. In addition, in order to investigate surface-structure sensitive on silver catalyst, the adsorption of H2O onto the A and B type steps on an Ag single crystal by temperature programmed desorption was studied. A silver curved crystal represents a continuous range of surfaces structures ranging from [5(111)x(100)] via (111) to [5(111)x(110)]. LEED and STM studies verify that the curvature of sample results predominantly from monoatomic steps. For submonolayer of H2O coverage, a small and linear dependence of the desorption temperature on the A and B step density were observed

Ethanol has been claimed to potentiate greatly the lethality of propoxyphene, although published clinical data suggest only an additive effect. Mice were treated intraperitoneally with various doses of propoxyphene hydrochloride and ethanol. Isobolograms of the data show the combination to be less-than-additive for lethality and loss of motor coordination and, at worst, simply additive for sedation.

Excessive ethanol ingestion causes gastric mucosal damage through the inflammatory and oxidative processes. The present study was aimed to evaluate the protective effect of thalidomide on ethanol-induced gastric mucosal damage in mice. The animals were pretreated with vehicle or thalidomide (30 or 60 mg/kg, orally), and one hour later, the gastric mucosal injury was induced by oral administration of acidified ethanol. The animals were euthanized one hour after ethanol ingestion, and gastric tissues were collected to biochemical analyzes. The gastric mucosal lesions were assessed by macroscopic and histopathological examinations. The results showed that treatment of mice with thalidomide prior to the administration of ethanol dose-dependently reduced the gastric ulcer index. Thalidomide pretreatment significantly reduced the levels of pro-inflammatory cytokines [tumor necrosis factor (TNF)-α, interleukin (IL)-1β, IL-6], malondialdehyde (MDA) and myeloperoxidase (MPO) activity. In addition, thalidomide significantly inhibited ethanol-induced nitric oxide (NO) overproduction in gastric tissue. Histological observations showed that ethanol-induced gastric mucosal damage was attenuated by thalidomide pretreatment. It seems that thalidomide as an anti-inflammatory agent may have a protective effect against alcohol-induced mucosal damage by inhibition of neutrophil infiltration and reducing the production of nitric oxide and inflammatory cytokines in gastric tissue.

Background:  We previously found that activation of the glial cell line‐derived neurotrophic factor (GDNF) pathway in the ventral tegmental area (VTA) reduces ethanol‐drinking behaviors. In this study, we set out to assess the contribution of endogenous GDNF or its receptor GFRα1 to the regulation of ethanol‐related behaviors.Methods:  GDNF and GFRα1 heterozygote mice (HET) and their wild‐type littermate controls (WT) were used for the studies. Ethanol‐induced hyperlocomotion, sensitization, and conditioned place preference (CPP), as well as ethanol consumption before and after a period of abstinence were evaluated. Blood ethanol concentration (BEC) was also measured.Results:  We observed no differences between the GDNF HET and WT mice in the level of locomotor activity or in sensitization to ethanol‐induced hyperlocomotion after systemic injection of a nonhypnotic dose of ethanol and in BEC. However, GDNF and GFRα1 mice exhibited increased place preference to ethanol as compared with their WT littermates. The levels of voluntary ethanol or quinine consumption were similar in the GDNF HET and WT mice, however, a small but significant increase in saccharin intake was observed in the GDNF HET mice. No changes were detected in voluntary ethanol, saccharin or quinine consumption of GFRα1 HET mice as compared with their WT littermates. Interestingly, however, both the GDNF and GFRα1 HET mice consumed much larger quantities of ethanol after a period of abstinence from ethanol as compared with their WT littermates. Furthermore, the increase in ethanol consumption after abstinence was found to be specific for ethanol as similar levels of saccharin intake were measured in the GDNF and GFRα1 HET and WT mice after abstinence.Conclusions:  Our results suggest that endogenous GDNF negatively regulates the rewarding effect of ethanol and ethanol‐drinking behaviors after a period of abstinence.

COVID-19 pandemic has brought tremendous environmental burden due to huge amount of medical wastes (about 54,000 t/d as of November 22, 2020), including face mask, gloves, clothes, goggles, and sanitizer/disinfectant containers. A proper waste management is urgently required to mitigate the spread of the disease, minimize the environmental impacts, and take their potential advantages for further utilization. This work provides a prospective review on the possible thermochemical treatments for those COVID-19 related medical wastes (CMW), as well as their possible conversion to fuels. The characteristics of each waste are initially analyzed and described, especially their potential as energy source. It is clear that most of CMWs are dominated by plastic polymers. Thermochemical processes, including incineration, torrefaction, pyrolysis, and gasification, are reviewed in terms of applicability for CMW. In addition, the mechanical treatment of CMW into sanitized refuse-derived fuel (SRDF) is also discussed as the preliminary stage before thermochemical conversion. In terms of material flexibility, incineration is practically applicable for all types of CMW, although it has the highest potential to emit the largest amount of CO2 and other harmful gasses. Furthermore, gasification and pyrolysis are considered promising in terms of energy conversion efficiency and environmental impacts. On the other hand, carbonization faces several technical problems following thermal degradation due to insufficient operating temperature.

Description of the four files: contacts.xlsx List of detected contacts for the three case studies pymol_files_case_study_1.zip Contains files in PDB format of the analyzed structures, and files in PML format used to display visualizations in the PyMOL tool for the case study 1: comparison between contacts of myoglobin against hemoglobin pymol_files_case_study_2.zip Contains files in PDB format of the analyzed structures, and files in PML format used to display visualizations in the PyMOL tool for the case study 2: comparison between contacts of RBDs of SARS-CoV-1 vs. SARS-CoV-2 both complexed with the cell receptor ACE2 pymol_files_case_study_3.zip Contains files in PDB format of the analyzed structures, and files in PML format used to display visualizations in the PyMOL tool for the case study 3: comparison between contacts of glucose-tolerant vs. non-tolerant β-glucosidases

The survey covers the autumn period with a gradually worsening epidemiological situation with a growing number of districts being transferred into darker colors based on the COVID automate. Since October 10 2021, there was not a single one green districts with minimal restrictions. Vaccination with the third dosed was expected to start for selected groups. Fears of the disease, agreement and compliance with the introduced quarantine measures, changes of behavior at times of the epidemic and the approval of government strategies are surveyed. Several questions are dedicated to vaccination plans and factors influencing the decision to (not)vaccinate. Surveyed are also topics of vaccination in the social surroundings of the respondent, compulsory vaccination and support for conspiracy theories about the pandemic. The survey also included questions on climate change and being informed about the Recovery plan for Europe. This is the eleventh survey from the “How are you, Slovakia?” survey series. The survey used a quota sample from the MNFORCE online panel. The sample was designed as representative for the following socio-demographic variables: gender, age, county (kraj), size of settlement and education of respondent. Only population with access to the internet is covered by the survey. This means that mostly older persons without internet access are missing from the sample. Adult inhabitants of Slovakia (18+) with access to the internet Online interviews - CAWI How Are You, Slovakia?