The evolution of secondary information sources in chemistry

The secondary sources of science information (reference books, abstract journals, databases, etc.) are the products of professional analytical processing of primary information. Their development is consequential to accumulating big arrays of science information and researchers’ demand for efficient instruments to navigate through the data and monitor advancement of science. The SciFinder и Reaxys are the most reliable platforms for chemical information retrieval. In hundred years of their existence, they have evolved from printed abstract publications to modern search platforms that enable textual and structural search in several databases that can be integrated with primary sources and export data in various formats. The SciFinder и Reaxys have become indispensable instruments of modern chemical studies; they are available for researchers in Russian leading research institutions and universities. The authors examine specific aspects of indexing within these systems and potential for each of the systems.

Stable nitrogen-rich scandium nitrides and their bonding features under ambient conditions

Enthalpies of formation of P1̄-ScN3 and C2/m-ScN5 are predicted relative to ScN and N2 with CALYPSO structural search.

Dipole moment enhanced π−π stacking in fluorophenylacetylenes is carried over from gas-phase dimers to crystal structures propagated through liquid like clusters

The aggregates of monofluorinated phenylacetylenes in the gas-phase, investigated using the IR-UV double resonance spectroscopic method in combination with extensive structural search and electronic structure calculations, reveal the formation of...

Nitrogen-Containing Heterocycles as Anticancer Agents: An Overview

Background: Cancer is spreading all over the world, and it is becoming the leading cause of major deaths. Today’s most difficult task for every researcher is to invent a new drug that can treat cancer with minimal side effects. Many factors, including pollution, modern lifestyle and food habits, exposure to oncogenic agents or radiations, enhanced industrialization, etc. can cause cancer. Treatment of cancer is done by various methods that include chemotherapy, radiotherapy, surgery and immunotherapy in combination or singly along with kinase inhibitors. Most of the anti-cancer drugs use the concept of kinase inhibition. Objective: The number of drugs being used in chemotherapy has heterocycles as their basic structure in spite of various side effects. Medicinal chemists are focusing on nitrogen-containing heterocyclic compounds like pyrrole, pyrrolidine, pyridine, imidazole, pyrimidines, pyrazole, indole, quinoline, oxadiazole, azole, benzimidazole, etc. as the key building blocks to develop active biological compounds. The aim of this study is to attempt to compile a dataset of nitrogen-containing heterocyclic anti-cancer drugs. Methods: We adopted a structural search on notorious journal publication websites and electronic databases such as Bentham Science, Science Direct, PubMed, Scopus, USFDA, etc. for the collection of peer-reviewed research and review articles for the present review. The quality papers were retrieved, studied, categorized into different sections, analyzed and used for article writing. Conclusion: As per FDA databases, nitrogen-based heterocycles in the drug design are almost 60% of unique small-molecule drugs. Some of the nitrogen-containing heterocyclic anti-cancer drugs are Axitinib, Bosutinib, Cediranib, Dasatanib (Sprycel®), Erlotinib (Tarceva®), Gefitinib (Iressa®), Imatinib (Gleevec®), Lapatinib (Tykerb ®), Linifanib, Sorafenib (Nexavar®), Sunitinib (Sutent®), Tivozanib, etc. In the present review, we shall focus on the overview of nitrogen-containing heterocyclic active compounds as anti-cancer agents.

Non-Empirical Large-Scale Search for Optical Metasurfaces

Metasurfaces are artificially designed, on-top, thin structures on bulk substrates, realizing various functions in recent years. Most metasurfaces have been conceived of for attaining optical functions, based on elaborate human knowledge-based designs for complex structures. Here, we introduce a method for a non-empirical, large-scale structural search to find optical metasurfaces, which enable us to access intended functions without depending on human knowledge and experience. This method is different from the optimization and modification reported so far. To illustrate the outputs in the non-empirical search, we show unpredictable, optically high-performance, all-dielectric metasurfaces found in the machine search. As an extension of the finding of a higher order diffractive structure, we furthermore show a light-focusing metadevice, which is diffraction-limited and has the unique feature that the focal length is almost invariant even when the distance from the incident spot to the metadevice largely varies.

Co13O8—Metalloxocubes: A new class of perovskite-like neutral clusters with cubic aromaticity

Exploring stable clusters to understand structural evolution from atoms to macroscopic matter and to construct new materials is interesting yet challenging in chemistry. Utilizing our newly developed deep-ultraviolet laser ionization mass spectrometry technique, here we observe the reactions of neutral cobalt clusters with oxygen and find a very stable cluster species of Co13O8 that dominates the mass distribution in the presence of a large flow rate of oxygen gas. The results of global-minimum structural search reveal a unique cubic structure and distinctive stability of the neutral Co13O8 cluster which forms a new class of metal oxides that we named as “metalloxocubes”. Thermodynamics and kinetics calculations illustrate the structural evolution from icosahedral Co13 to the metalloxocube Co13O8 with decreased energy, enhanced stability and aromaticity. This class of neutral oxygen-passivated metal clusters may be an ideal candidate for genetic materials because of the cubic nature of the building blocks and the stability due to cubic aromaticity.

Atomic Ring Invariant and Modified CANON Extended Connectivity Algorithm for Symmetry Perception in Molecular Graphs and Rigorous Canonicalization of SMILES

We propose new invariant (product of corresponding primes for ring size of each bond of an atom) as a simple unambiguous ring invariant of the atom which allows to distinguish symmetry classes in highly symmetrical molecular graphs (with using of traditional local atom invariants). Also, we propose modifications of Weininger’s CANON algorithm which let to avoid its ambiguities (swapping and leveling of ranks, incorrect determination of symmetry classes in non-aromatic annulenes, arbitrary selection of atom for breaking ties). The atomic ring invariant and the Modified CANON algorithm allow us to create a rigorous procedure for the generation of canonical SMILES which can be used for accurate and fast structural search in large chemical databases.