Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868. https://doi.org/10.1039/c7ob01814b

Supplementary material for: [https://doi.org/10.1039/c7ob01814b]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2536

The Neurogenesis Actuator and NR2B/NMDA Receptor Antagonist Ro25-6981 Consistently Improves Spatial Memory Retraining Via Brain Region-Specific Gene Expression

NR2B-containing NMDA (NR2B/NMDA) receptors are important in controlling neurogenesis and are involved in generating spatial memory. Ro25-6981 is a selective antagonist at these receptors and actuates neurogenesis and spatial memory. Inter-structural neuroanatomical profiles of gene expression regulating adult neurogenesis and neuroapoptosis require examination in the context of memory retrieval and reversal learning. The aim was to investigate spatial memory retrieval and reversal learning in relation to gene expression-linked neurogenetic processes following blockade of NR2B/NMDA receptors by Ro25-6981. Rats were trained in Morris water maze (MWM) platform location for 5 days. Ro25-6981 was administered (protocol days 6–7) followed by retraining (days 15–18 or 29–32). Platform location was tested (on days 19 or 33) then post-mortem brain tissue sampling (on days 20 or 34). The expression of three genes known to regulate cell proliferation (S100a6), differentiation (Ascl1), and apoptosis (Casp-3) were concomitantly evaluated in the hippocampus, prefrontal cortex, and cerebellum in relation to the MWM performance protocol. Following initial training, Ro25-6981 enhanced visuospatial memory retrieval performance during further retraining (protocol days 29–32) but did not influence visuospatial reversal learning (day 33). Hippocampal Ascl1 and Casp-3 expressions were correspondingly increased and decreased while cerebellar S100a6 and Casp-3 activities were decreased and increased respectively 27 days after Ro25-6981 treatment. Chronological analysis indicated a possible involvement of new mature neurons in the reconfiguration of memory processes. This was attended by behavioral/gene correlations which revealed direct links between spatial memory retrieval enhancement and modified gene activity induced by NR2B/NMDA receptor blockade and upregulation

Стратегічне планування як основний інструмент ефективності підприємства

Наук. кер.: А.Ю. Жулавськи

Density functional theory study of the multimode Jahn-Teller effect – ground state distortion of benzene cation

The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT effect. Within the harmonic approximation the JT distortion can be expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation, which allows calculating the Intrinsic Distortion Path, IDP, exactly from the high symmetry nuclear configuration to the low symmetry energy minimum. It is possible to quantify the contribution of different normal modes to the distortion, their energy contribution to the total stabilization energy and how their contribution changes along the IDP. It is noteworthy that the results obtained by both multideterminental-DFT and IDP methods for different classes of JT active molecules are consistent and in agreement with available theoretical and experimental values. As an example, detailed description of the ground state distortion of benzene cation is given

Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056

Supplementary material for: [https://doi.org/10.1016/j.cplett.2016.08.056]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2331

Comparing characteristics of individuals screened for lung cancer with 2021 vs 2013 US Preventive Services Task Force recommendations

We conducted a cross-sectional multi-center study to compare the demographics, clinical characteristics, and lung cancer screening (LCS) results among those eligible for LCS per 2013 vs 2021 US Preventive Services Task Force (USPSTF) recommendations. Statistical tests are two-sided, with p < .05 considered statistically significant. Among 17,702 screened individuals (85.2% 2013 Eligible, 14.8% 2021 Newly Eligible), a higher proportion of those screened per 2021 vs 2013 criteria were female (56.1% vs 48.1%, p < .0001) and non-Hispanic Black (19.3% vs 13.4%, p < .0001). The risk of developing and dying from lung cancer per 1000 was statistically significantly higher among those eligible per 2013 vs 2021 criteria. A higher proportion of LCS exams had an increased suspicion of lung cancer in the 2013 vs 2021 criteria groups. Our data suggest that, as intended, updated 2021 USPSTF recommendations are leading to a higher proportion of LCS exams among non-Hispanic Black individuals and women

The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2

Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.Supplementary material: [ http://cherry.chem.bg.ac.rs/handle/123456789/2981