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Dependence of the dimerization probability and the aggregation behavior of polymeric macromolecules on their flexibility is studied using Langevin dynamics simulations. It is found that the dimerization probability is a non-monotonic function of the polymers persistence length. For a given value of inter-polymer attraction strength, semiflexible polymers have lower dimerization probability relative to flexible and rigid polymers of the same length. The threshold temperature of the formation of aggregates in a many-polymer system and its dependence on the polymers persistence length is also investigated. The simulation results of two- and many-polymer systems are in good agreement and show how the amount of flexibility affects the dimerization and the aggregation behaviors of polymeric macromolecules., (© 2023. The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature.)

Ultrathin MoS 2 -MoO 3- x heterojunction nanosheets with unique features were introduced as biocompatible, non-cytotoxic, and visible light-sensitive stimulator layers for the controlled differentiation of human neural progenitor cells (hNPCs) into nervous lineages. hNPC differentiation was also investigated on reduced graphene oxide (rGO)-containing scaffolds, that is, rGO and rGO/MoS 2 -MoO 3- x nanosheets. In darkness, hNPC differentiation into neurons increased on MoS 2 -MoO 3- x by a factor of 2.7 due to the excellent biophysical cues and further increased on rGO/MoS 2 -MoO 3- x by a factor of 4.4 due to a synergistic effect induced by the rGO. The MoO 3- x domains with antioxidant activity and LSPR absorption induced p-type doping in MoS 2 -MoO 3- x . Under photostimulation, the hNPCs on the MoS 2 -MoO 3- x exhibited higher differentiation into glial cells by a factor of 1.4, and the decrease in photo-electron current to hNPCs due to the induction of more p-type doping in the MoS 2 -MoO 3- x . While the increase in neuronal differentiation of hNPCs on rGO/MoS 2 -MoO 3- x by a factor of 1.8 was ascribed to the presence of rGO as an ultrafast electron transferor which quickly transferred photogenerated electrons to hNPCs before their transfer to free radicals, these results demonstrated the promising potential of MoS 2 -based scaffolds for applying in the controllable repair and/or regeneration of diseases/disorders related to the nervous system.

EGFR is one of the important mediators of the signaling cascade that determines key roles in various biological processes such as growth, differentiation, metabolism and apoptosis in the cell in response to external and internal stimuli. In recent years, it has been proven that although this enzyme activity is tightly regulated in normal cells, if the enzyme activity cannot be controlled, it can lead to malignancy. EGFR is also considered a prominent macromolecule in targeted cancer chemotherapy. For this purpose, a comprehensive modeling studies were conducted against EGFR protein and novel molecules containing 5-[(1 H -1,2,4-triazol-1-yl)methyl]-3 H -1,2,4-triazole-3-thione structure were suggested to be synthesized. Among the synthesized molecules, compounds 7c , 8c , 8f and 8g were determined to have significant IC 50 values. Compound 8g was found to have the IC 50 value closest to the very well-known EGFR inhibitor Gefitinib with its noncompetitive inhibition form. K i was calculated as 0.00232 µM.Communicated by Ramaswamy H. Sarma.8g was calculated as 0.00232 µM.Communicated by Ramaswamy H. Sarma.