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Synthesis, X-ray and DFT Studies of 6-halo-3-(hydroxymethyl)cinnolin-4(1H)-ones
Chemistry Of Heterocyclic Compounds. 2022. Vol. 58. No. 8. P. 432–437.
The Richter cyclization was used for the synthesis of 6-halo-3-(hydroxymethyl)cinnolin-4(1H)-ones. X-ray analysis revealed that these compounds exist as dimers in their crystal state, wherein two molecules are linked by intermolecular double and bifurcated hydrogen bonds that can explain their low solubility. Theoretical study of bifurcated hydrogen bonds responsible for the dimerization was carried out by DFT calculations as well as by topological analysis of the electron density distribution within the framework of Bader's theory.
Language:
English
Avdoshin S.M., Pesotskaya E.Y., Proceedings of the Institute for System Programming of the RAS 2026 Vol. 38 No. 6, part 2 P. 133–146
Artificial intelligence has significantly reshaped contemporary software engineering practice,
changing how software systems are designed, implemented, tested, and maintained. Recent advances in large
language models and AI-assisted development tools have expanded the role of AI from supporting isolated
tasks to participating in multiple stages of the software lifecycle. In many development settings, software is
now created from high-level specifications ...
Added: November 8, 2026
Aleksei Samarin, Belous F., Торопов А. Г. et al., Technologies 2026 Vol. 14 No. 11 P. 1–21
Abstract
Automated interpretation of magnetic flux leakage (MFL) data is central to condition assessment of long-distance oil and gas pipelines. Yet, full-resolution panoramas are difficult to process without either suppressing small anomalies through resizing or fragmenting elongated objects at sliding-window boundaries. We propose MFL-ScrollNet, a recurrent sliding-window detector that formulates panoramic analysis as an ordered sequence ...
Added: November 8, 2026
IEEE Computer Society (Conference Publishing Services, CPS), 2026.
Added: November 7, 2026
Popkova D., Menshov A., Sintsova O. et al., International Journal of Biological Macromolecules (Нидерланды) 2026 Vol. 376 No. 1 P. 1–19
Reducing polysaccharide degradation through inhibition of α-amylases and α-glucosidases is one of the strategies
for glycemic control in the treatment of diabetes mellitus. Here we report the identification and characterization
of a new β-defensin-like miniprotein magnificamide-2 (Mgf-2), one of the most potent inhibitors of mammalian
α-amylases with subnanomolar binding affinity (Ki of recombinant Mgf-2 is 0.029 nM against ...
Added: November 7, 2026
Bagaeva D. I., Demina G. R., Panina I. S. et al., International Journal of Biological Macromolecules (Нидерланды) 2026 Vol. 358 No. 1 P. 1–19
It was shown previously that mycobacteria (Mycobacterium smegmatis and Mycobacterium tuberculosis) accumulate
tetramethyl ether of coproporphyrin III (TMC) during transition to dormant state. However, the enzymes
involved in TMC synthesis remained unknown. Here we have identified a new M. smegmatis methyltransferase
MSMEG_0614 (CPmtA) that catalyzes the S-adenosyl-L-methionine-dependent conversion of coproporphyrin
(CP) into TMC through sequential methylation of its carboxyl ...
Added: November 7, 2026
Sergey Avdoshin, Elena Pesotskaya, Saleh H. et al., Procedia Computer Science 2026 Vol. 292 P. 1332–1341
The rapid development of generative large language models (LLMs) has intensified the need for reliable methods capable of distinguishing AI-generated text from human writing, especially in academic and professional settings. This paper presents the results of a systematic benchmarking study evaluating the performance and limitations of contemporary LLM-text detectors
applied to Russian-language academic content. We introduce ...
Added: November 7, 2026
Neuberger A., Veretenenko I. I., Shalygin A. et al., Nature Communications 2026 Vol. 17 No. 1 P. 1–13
Polyamines are organic cations that are present at sub-millimolar concentrations
in the cytoplasm and extracellular fluids and serve as versatile modulators
of TRP channels, fine-tuning their functions in physiological and
pathological contexts, including pain, inflammation and cancer. Despite
extensive functional studies, the structural basis by which polyamines regulate
TRP channels remains unclear. Here, we combine calcium imaging, electrophysiology,
cryo-electron microscopy, mutagenesis ...
Added: November 7, 2026
Neuberger A., Shalygin A., Veretenenko I. I. et al., Nature Communications 2025 Vol. 16 No. 1 P. 1–16
TRPV6 is a member of the vanilloid subfamily of transient receptor potential
channels, which serves as the master regulator of Ca2+ homeostasis. TRPV6
functions as a constitutively active Ca2+ channel, and emerging evidence
indicates that its overactivity underpins the progression of several human
diseases, including cancer. Hence, there is a pressing need to identify TRPV6
inhibitors in conjunction with a ...
Added: November 7, 2026
Zhang Z., Ilvovsky D., Neurocomputing 2027 Vol. 710
Efficient management of the Key-Value (KV) cache is essential for deploying large language models (LLMs) in long-context scenarios, where memory requirements often exceed the capacity of resource-constrained hardware. Many existing training-free compression algorithms typically rely on attention-driven heuristics, but exhibit two key limitations. First, they require explicit attention score computation, which is difficult to reconcile ...
Added: November 5, 2026
Kazakova A., Korchagin D., Tiunova A. et al., Inorganica Chimica Acta 2026 Vol. 605 Article 123503
Three novel cationic Mn(III) complexes with hexadentate ligands of the sal2323 family and a BPh4 − counterion have been prepared: [Mn(3,5-ClF-sal2323)]BPh4 (1), [Mn(3,5-FCl-sal2323)]BPh4 (2), [Mn(3,5-ICl-sal2323)]BPh4 (3). Their crystal structures and magnetic properties were examined. The 3,5-ClF (1) and 3,5-FCl (2) isomers are characterized by similar crystal packing and demonstrate the same magnetic behavior, exhibiting a ...
Added: November 5, 2026
Gubin D., Danilova L., Kolomeichuk S. et al., Chronobiology International 2026 P. 1–12
University students often experience circadian misalignment with academic schedules, which may
impair performance. This study evaluated whether a later-start schedule improves academic outcomes
and circadian rhythms in first-year medical students. Incoming students (n = 220) completed
the Munich Chronotype Questionnaire; those with high social jetlag (SJL >120 min, n = 71)
were randomized into either a later-start schedule (LS; ...
Added: November 5, 2026
Kolmogorova A., Ekaterina Yavshitz, Margolina A. et al., Association for Computational Linguistics, 2026.
Automatic classification of aphasia severity presents persistent challenges, particularly for languages with limited clinical speech re sources such as Russian. This paper explores a multimodal approach to severity estimation that combines acoustic and semantic representa tions of pathological speech. Acoustic features are extracted using pretrained Wav2Vec 2.0 models, while semantic information is obtained from the ...
Added: November 4, 2026
Association for Computational Linguistics, 2026.
Findings of the Association for Computational Linguistics: EMNLP 2026 ...
Added: November 3, 2026
Abdulkhadirov T., Ryumina E., Ryumin D. et al., Expert Systems with Applications 2026 Vol. 334 P. 1–29
Assessing human psychological characteristics from speech requires models that can jointly capture affective states, expressive behavior, and relatively stable personality traits. However, most existing speech-based frameworks address isolated tasks and use separate task-specific models. This leads to model proliferation and complicates inference in real-world intelligent systems. Unified models are also difficult to develop because few ...
Added: November 3, 2026
Poddiakov A., Integrative Psychological and Behavioral Science 2026 Vol. 60 No. 4 P. 1–50
Clarity of knowledge and reasoning is necessary in many cases. Yet vagueness in scientific thinking related to surprise, curiosity, and “ability to engage with not-knowing” (de Freitas) is also a crucially important source of scientific creativity. Starting from studies by C. S. Peirce and B. Russell, scientists have developed tools for working with increasingly accurate ...
Added: November 3, 2026
Baranovskaya V., Molecules 2022 Vol. 27 P. 1–20
We developed a method of sorption determination via the atomic emission of Cu, Zr and Hf
metals in the waste of samarium–cobalt magnets. This method was based on the preconcentration of
impurities using S- and N-containing heterochain sorbents, with further determination of the analytes
via inductively coupled plasma atomic emission spectrometry (ICP-OES). Different sorbents such
as PED (polyethelendiamine), TDA ...
Added: November 2, 2026
Baranovskaya V., Petrova K., Korotkova N., Arabian Journal of Chemistry 2021 Vol. 15 P. 1–20
An analytical procedure for direct determination of Al, Mg, Ti, Cr, Mn, Nb, La, Nd, Eu,
Gd, Tb, Dy, Tm, Yb, Lu, Hf, Ni, Cu, Fe, Zr Sm and Co by ICP-OES in waste samariumcobalt
magnets has been developed. The significant influence of the matrix on all
determinable components has been shown. The influence of operation parameters
(ICP power ...
Added: November 2, 2026
Kuznetsov S., CEUR Workshop Proceedings 2026 Vol. Vol-4247 P. 27–32
A method for constructing interpretable graph neural networks based on an ordered subsets of "interesting" formal concepts is proposed. Interestingness indices for selecting concepts are compared, namely frequency (extent size) and Δ-stability. The experimental results demonstrate that Δ-stability provides superior performance of the generated networks at the inference stage. ...
Added: November 2, 2026
Kotov V., Природа 2026 № 10 С. 99–107
В 1934 году Академия наук СССР была переведена из Ленинграда в Москву. Николай Семенович Курнаков, назначенный директором вновь созданного Института общей и неорганической химии, привёз с собой в столицу своих лучших сотрудников, среди которых была и Наталия Сергеевна Домбровская, теоретик безводных соляных равновесий. Публикация знакомит читателя с биографией Н.С. Домбровской, составленной на основе литературных источников ...
Added: November 2, 2026
Lukacheva S., Zakharova E., Makhaneva A. et al., Journal of Solid State Chemistry 2025 Vol. 345 Article 125223
A new gallium-rich intermetallic Ti2-xNi3Ga9 was synthesized by high-temperature techniques as bulk samples and single crystals. The composition and structure of the compound were established by a combination of single-crystal and powder X-ray analysis and energy-dispersive X-ray spectroscopy. The obtained intermetallic compound crystallizes in its own structure type and has a narrow homogeneous region of ...
Added: February 23, 2026
Pankov R., Prima D., Kostyukovich A. et al., Dalton Transactions 2023 Vol. 52 No. 13 P. 4122–4135
Pd/NHC complexes (NHCs – N-heterocyclic carbenes) with electron-withdrawing halogen groups were prepared by developing an optimized synthetic procedure to access imidazolium salts and the corresponding metal complexes. Structural X-ray analysis and computational studies have been carried out to evaluate the effect of halogen and CF3 substituents on the Pd–NHC bond and have provided insight into ...
Added: February 14, 2024
Astakhov A., Chernenko A., Kutyrev V. et al., Inorganic Chemistry Frontiers 2023 Vol. 10 No. 1 P. 218–239
C-Amino-1,2,4-triazoles are challenging polynitrogen substrates for metal-catalyzed arylation due to their multidentate character, enhanced coordinating ability and decreased nucleophilicity of the amino group. In the present study, the Buchwald–Hartwig cross-coupling of diverse 3(5)-amino-1,2,4-triazoles with aryl chlorides and bromides delivering (hetero)arylamino-1,2,4-triazoles in good-to-excellent yields under Pd/NHC catalysis was developed. The use of Pd complexes with bulky ...
Added: February 14, 2024
Yartys V., Berezovets V., Vajeeston P. et al., Acta Materialia 2023 Vol. 244 Article 118549
Understanding an interrelation between the structure, chemical composition and hydrogenation properties of intermetallic hydrides is crucial for the improvement of their hydrogen storage performance. Ability to form the hydrides and to tune the thermodynamics and kinetics of their interaction with hydrogen is related to their chemical composition. Some features of the metal–hydrogen interactions remain however ...
Added: February 13, 2024
Derkach K., Maxim A. Gureev, Babushkina A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 5 Article 4498
Dual inhibitors of protein phosphotyrosine phosphatase 1B (PTP1B)/T-cell protein phosphotyrosine phosphatase (TC-PTP) based on the 3-(hydroxymethyl)-4-oxo-1,4-dihydrocinnoline scaffold have been identified. Their dual affinity to both enzymes has been thoroughly corroborated by in silico modeling experiments. The compounds have been profiled in vivo for their effects on body weight and food intake in obese rats. Likewise, ...
Added: February 1, 2024