J. Appl. Cryst.の発刊に際して

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Imidazole ring is an important five-membered aromatic heterocycle widely present in natural products and synthetic molecules. The unique structural feature of imidazole ring with desirable electron-rich characteristic is beneficial for imidazole derivatives to readily bind with a variety of enzymes and receptors in biological systems through diverse weak interactions, thereby exhibiting broad bioactivities. The related research and developments of imidazole-based medicinal chemistry have become a rapidly developing and increasingly active topic. Particularly, numerous imidazole-based compounds as clinical drugs have been extensively used in the clinic to treat various types of diseases with high therapeutic potency, which have shown the enormous development value. This work systematically gives a comprehensive review in current developments of imidazole-based compounds in the whole range of medicinal chemistry as anticancer, antifungal, antibacterial, antitubercular, anti-inflammatory, antineuropathic, antihypertensive, antihistaminic, antiparasitic, antiobesity, antiviral, and other medicinal agents, together with their potential applications in diagnostics and pathology. It is hoped that this review will be helpful for new thoughts in the quest for rational designs of more active and less toxic imidazole-based medicinal drugs, as well as more effective diagnostic agents and pathologic probes.

Comprehensive Review in Current Developments of Imidazole‐Based Medicinal Chemistry

Triplet excitons in organic molecules underscore a variety of processes and technologies as a result of their long lifetime and spin multiplicity Organic phosphorescence, which originates from triplet excitons, has potential for the development of a new generation of organic optoelectronic materials and biomedical agents However, organic phosphorescence is typically only observed at cryogenic temperatures and under inert conditions in solution, which severely restricts its practical applications In the past few years, room-temperature-phosphorescent systems have been obtained based on organic aggregates Rapid advances in molecular-structure design and aggregation-behaviour modulation have enabled substantial progress, but the mechanistic picture is still not fully understood because of the high sensitivity and complexity of triplet-exciton behaviour This Review analyses key photophysical processes related to triplet excitons, including intersystem crossing, radiative and non-radiative decay, and quenching processes, to illustrate the intrinsic structure–property relationships and draw clear and integrated design principles The resulting strategies for the development of efficient and persistent room-temperature-phosphorescent systems are discussed, and newly emerged applications based on these materials are highlighted Advances in molecular-structure design and modulation of the aggregation behaviour have enabled much progress in the observation of room-temperature phosphorescence from organic aggregates This Review analyses key photophysical processes related to triplet excitons, illustrating the intrinsic structure–property relationships and identifying strategies to design efficient and persistent room-temperature-phosphorescent systems

Room-temperature phosphorescence from organic aggregates

Photoluminescence (PL), up-conversion PL (UCPL), and phosphorescence are three kinds of phenomena common to light-emitting materials, but it is very difficult to observe all of them simultaneously when they are derived from a single material at room temperature. For the first time, triple-mode emission (that is, PL, UCPL, and room temperature phosphorescence (RTP)) is reported, which relies on a composite of the luminescent carbon dots (CDs) prepared from m-phenylenediamine and poly(vinyl alcohol) (PVA). Moreover, the CDs-PVA aqueous dispersion is nearly colorless and demonstrates promise as a triple-mode emission ink in the field of advanced anti-counterfeiting.

Triple-Mode Emission of Carbon Dots: Applications for Advanced Anti-Counterfeiting

In the title compound, C28H35N3O4, the piperidine ring adopts a boat conformation while the piperazine ring adopts a chair conformation with an equatorial orientation of the phenyl groups. The dihedral angle between the mean planes of the benzene rings is 74.14 (8)°. The mol­ecular conformation is stabilized by a weak intra­molecular C—H⋯N inter­action and the crystal packing is stabilized by weak inter­molecular C—H⋯O inter­actions.

https://journals.iucr.org/e/issues/2011/03/00/zq2086/zq2086.pdf

Ethyl 4-[2-(3,5-dimethyl-4-oxo-2,6-diphenyl-piperidin-1-yl)-2-oxoeth-yl]piperazine-1-carboxyl-ate.

Oxidative cleavage of S‐Arylmercaptoacetic acids by pyridinium chlorochromate: Kinetic and correlation analysis

Synthesis of Novel N‐Morpholinoacetyl‐2,6‐diarylpiperidin‐4‐ones

Some new 7,9-diaryl-1,2,4-triaza-8-oxa-spiro[4.5]-decan-3-thiones has been synthesised and their antibacterial activity against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa and Salmonella typhi, and antifungal activity against Candida albicans, Rhizopus sp., Aspergillus flavus and Aspergillus niger were examined. Compounds 14 and 15 against E. coli and S. typhi showed marked antibacterial activity. Similarly, compounds 13 and 15 against Rhizopus sp. and 13 and 14 against A. flavus exerted significant antifungal activities.

Synthesis, characterisation and antimicrobial activities of novel 7,9-diphenyl-1,2,4-triaza-8-oxa-spiro[4.5]-decan-3-thiones

Eight novel ERβ selective daidzein analogues (NCE1-8) were synthesized and their anti-cancer activity was evaluated by in vitro and in vivo methods. Cytotoxicity study, Receptor binding studies, Luciferase assay, cMYC & Cyclin D1 expression and Caspase 3, 8 & 9 activities were measured to ascertain the anticancer activity and mechanism. Uterotropic, anti-androgenic and anti-tumour activities were performed in rodents. The results revealed that NCEs produced anti-prostate cancer activity in DU145, LNCaP and PC3 cell lines and 50% more active than genistein. NCEs was significantly down-regulated cMYC & Cyclin D1 genes and elevated caspase 3 & 9 levels and did not show any difference in uterotropic, anti-androgenic activities. The tumour weight was also reduced. The NCE 1 and 2 have shown ERβ selectivity in receptor binding studies. Daidzein with methyl substitution at R or R1 position exhibited more ERβ selectivity and could be considered as lead molecules for anti-prostate cancer activity.

Senthamaraikannan Kabilan

Papers

Ethyl 4-[2-(3,5-dimethyl-4-oxo-2,6-diphenyl-piperidin-1-yl)-2-oxoeth-yl]piperazine-1-carboxyl-ate.

Oxidative cleavage of S‐Arylmercaptoacetic acids by pyridinium chlorochromate: Kinetic and correlation analysis

Synthesis of Novel N‐Morpholinoacetyl‐2,6‐diarylpiperidin‐4‐ones

Synthesis, characterisation and antimicrobial activities of novel 7,9-diphenyl-1,2,4-triaza-8-oxa-spiro[4.5]-decan-3-thiones

Novel daidzein molecules exhibited anti-prostate cancer activity through nuclear receptor ERβ modulation, in vitro and in vivo studies