Configurational-bias Monte Carlo simulations in the Gibbs ensemble using the OPLS (optimized potentials for liquid simulations) force field were performed to study the partitioning of normal alkane and primary alcohol solutes between water, neat or water-saturated 1-octanol, and helium vapor phases. Precise values of the Gibbs free energy of transfer were calculated directly from the ratio of the solute number densities in the two co-existing phases. It is observed that the OPLS force field yields Gibbs free energies of transfer that are in qualitative, albeit not quantitative, agreement with experimental results. Comparison of the partitioning between a helium vapor and dry or wet 1-octanol phases established that water saturation affects mostly the partitioning of polar solutes, while differences for alkane partitioning were found to be negligible. In addition, the analysis of radial distribution functions of alcohol solutes in wet 1-octanol shows preferential partitioning into water-rich regions of the microheterogeneous solvent mixture.

Ferroptosis is a form of iron-dependent programmed cell death. Regulate ferroptosis in tumor cells is a novel treatment modality. The present study aimed to investigate ferroptosis-related long non-coding RNAs (lncRNAs) and construct a prognostic model for colon adenocarcinoma (COAD). RNA- sequencing data and ferroptosis-related genes were obtained from The Cancer Genome Atlas database and FerrDb database. COAD patients were randomly assigned to training- and validation groups. The Least Absolute Shrinkage and Selection Operator regression and Cox regression model were used to determine and develop a predictive model. The model was corroborated using the validation group and the entire group. In total, 259 ferroptosis-related genes and 905 ferroptosis-related LncRNAs were obtained. Cox model revealed and constructed seven ferroptosis-related LncRNAs signature (LINC01503, AC004687.1, AC010973.2, AP001189.3, ARRDC1-AS1, OIP5-AS1, and NCK1-DT). Patients were assigned into two groups according to the median risk score. Kaplan–Meier survival curves showed that overall survival between high- and low-risk groups was statistically significant (P<0.01). Cox multivariate analysis seven ferroptosis-related LncRNAs signature was an independent risk factor for COAD outcomes (P<0.05). The relationship between seven ferroptosis-related LncRNAs and clinicopathological features was also examined. The principal component analysis showed a difference between high- and low-risk groups intuitively. With the aid of gene set enrichment analysis, the underlying mechanisms of seven ferroptosis-related LncRNAs were uncovered, including the MAPK signaling pathway, mTOR signaling pathway, and glutathione metabolism pathway. Finally, we established and validated seven ferroptosis-related lncRNAs signature for COAD patients to predict survival. These results may provide meaningful targets for future study.

Brecheisen für Zellwände: Arylamid‐Oligomere mit amphiphiler Sekundärstruktur greifen die Zellmembran von Bakterien an und zerstören sie. Durch Anhängen verschiedener Substituenten wurden die Gesamtladung, die Hydrophobie und das hydrophobe Moment der Leitverbindung angepasst. Ein Arg‐haltiges Oligomer (siehe Bild) zeigte gute antimikrobielle Aktivität bei geringer Toxizität gegen humane Erythrozyten.

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