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

The main focus of this review is to discuss the discoveries and developments of various therapies for prostate cancer. The AR has played an important role in prostate cancer growth and functions. This review discusses several groups of drugs that have sparingly good anti-cancer activities, as well as a similar structure and behaviour. A recent new-generation AR antagonist, Enzalutamide (MDV3100), has been approved for the treatment of advanced/metastatic prostate cancer. Nonsteroidal antiandrogens represent an important class of molecules acting as either antagonists or agonists. Recently, many therapeutic agents for prostate cancer that target the androgen receptor and reduce prostate tumour growth have been approved. The strong response to this new use of Enzalutamide provides a viable, less toxic alternative to chemotherapy. The current status of prostate cancer drugs are discussed here, but it is evident that considerably more work is needed for improvements in respect to efficacy, reduction of the side effects and treatment strategies.

Recent discoveries and developments of androgen receptor based therapy for prostate cancer

Synthesis and Microbiological Evaluation of Novel [N-Acetyl-2,6-Diarylpiperidin-4-YL]-5-Spiro-4-Acetyl-2-(Acetylamino)-Δ2-1,3,4-Thiadiazolines

Synthesis, spectral characterization and antimicrobial studies of novel s-triazine derivatives.

A new series of 1-[2-(4-ethoxycarbonylpiperazine-1-yl)acetyl]-2,6-diarylpiperidin-4-ones (3a–3j) has been synthesized by conventional method and were characterized by IR, elemental analysis, mass spectral, 1H NMR, 13C NMR, and single crystal X-ray diffraction analysis. The synthesized compounds were evaluated for their antituberculosis activity against Mycobacterium tuberculosis H37Rv (ATCC-27294) and also its antimicrobial activity were examined against five familiar bacterial and fungal strains. Among the synthesized compounds, compounds 3e–3j exhibit higher inhibition potency (16 μg/ml) against M. tuberculosis H37Rv. Furthermore, compounds containing fluoro substituent in the phenyl ring at C-2 and C-6 positions of the piperidin-4-one motif (compounds 3c, 3d, and 3i) exerted better antibacterial and antifungal activity than the other phenyl-substituted compounds. 2,6-Diarylpiperidin-4-ones upon strategical N-chloroacetylation followed by base catalyzed condensation with N-ethoxycarbonylpiperazine afforded the novel 1-(2-(4-ethoxycarbonylpiperazine-1-yl) acetyl-2,6-diarylpiperidin-4-ones.

Design and synthesis of novel piperazine unit condensed 2,6-diarylpiperidin-4-one derivatives as antituberculosis and antimicrobial agents

Some novel spiro piperidinyl heterocyclic compounds were synthesized and evaluated for their antibacterial activity against Staphylococcus aureus, Klepsiella pneumoniae, Bacillus subtilis, Escherichia coli and Pseudomonasaeruginosa and antifungal activity against Candida albicans, Candida-6, Candida-51, Aspergillus niger and Aspergillus flavus. Compounds 22 and 24 exhibited potent antibacterial activity in vitro against Pseudomonas aeruginosa and Klepsiella pneumoniae respectively while compound 23 exerted potent antifungal activity in vitro against Candida-51 and also potent antibacterial activity in vitro against Klepsiella pneumoniae.

Senthamaraikannan Kabilan

Papers

Recent discoveries and developments of androgen receptor based therapy for prostate cancer

Synthesis and Microbiological Evaluation of Novel [N-Acetyl-2,6-Diarylpiperidin-4-YL]-5-Spiro-4-Acetyl-2-(Acetylamino)-Δ2-1,3,4-Thiadiazolines

Synthesis, spectral characterization and antimicrobial studies of novel s-triazine derivatives.

Design and synthesis of novel piperazine unit condensed 2,6-diarylpiperidin-4-one derivatives as antituberculosis and antimicrobial agents

Synthesis and microbiological evaluation of spiro piperidinyl heterocycles