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

One of the most common diseases found among men in recent days is prostate cancer (PCa). The growth of cancer is generally due to the activation of the androgen receptor by androgens. Structural modification and molecular docking approaches were done with the protein (PDB ID: 3A49) to identify the novel 7-methxy-3-((4-phenylpiperazin-1-yl)methyl)-2H-chromen-2-one derivatives. The compounds (5a-g) was synthesized and characterized well by IR, NMR, and LC-MS spectral techniques. The compound 5a and 5b were reconfirmed by single crystal XRD. The in vitro anticancer studies were carried out for the compounds (5a-g) against LNCaP, Pc3 and 3T3 cell line. Among them 5b showed highest cytotoxicity against LNCAP (10.45 &plusmn; 1.32) &mu;M, Pc3 (34.65 &plusmn; 1.36) &mu;M and reduced cell viability. For the compound 5b, simulations of molecular dynamics are conducted to test protein-ligand interactions. Drug similarity and pharma kinetic properties for all compounds were anticipated. The outcome of these results may give vital information in further development. 

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Synthesis, In Silico and In Vitro Studies of 7-Methxy-3-((4-phenyl piperazin-1-yl)methyl)-2H-chromen-2-one Analogues as Derivatives as Anti-Prostate Cancer Agents

https://journals.iucr.org/x/issues/2016/06/00/bt4014/bt4014.pdf

2-Chloro-N-[4-(4-chloro­phen­yl)-1,3-thia­zol-2-yl]acetamide

https://journals.iucr.org/x/issues/2017/07/00/bt4058/bt4058.pdf

N-[4-(4-Fluoro­phen­yl)-1,3-thia­zol-2-yl]-3-(4-meth­oxy­phen­yl)-4-methyl­benzamide

In the title mol­ecule, C27H30N4O2S·C3H7NO, the fused piperidine and cyclo­hexane rings adopt a twin chair conformation and the phenyl groups occupy equatorial sites. The phenyl rings make a dihedral angle of 40.74 (2)°. In the crystal, the di­methyl­formamide solvent mol­ecule is connected to the main mol­ecule by an N—H⋯O hydrogen bond. An additional N—H⋯O hydrogen bond connects mol­ecules into chains along [100]. Pairs of weak C—H⋯O hydrogen bonds connect inversion-related chains. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.660 (17):0.340 (17).

https://journals.iucr.org/e/issues/2014/01/00/lh5671/lh5671.pdf

Ethyl 2-[2-(2,4-diphenyl-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene)hydrazin-1-yl]-4-methyl-1,3-thia-zole-5-carboxyl-ate di-methyl-formamide monosolvate.

Fosphenytoin sodium is a water dissolvable phenytoin prodrug that is directed intravenously to convey\nphenytoin, conceivably more securely than intravenous phenytoin. It is most ordinarily utilized in the\nintense treatment of convulsive status epileptics. The examination of the procedure-related contaminants\nwill not help exclusively to advance the process parameters yet additionally to create sensible analytical\nmethods and set the quality standard for a quality control system in pharmaceutical manufacturing.\nDuring the production of fosphenytoin sodium, all the process-related impurities are controlled in\nevery stage and three degradation impurities are managed in the final API as per USP monograph.\nBesides, five unknown and one known contaminants were detected by HPLC method. All these\nimpurities were identified, synthesized, isolated and characterized by IR, 1D-NMR (1H, 13C, DEPT)\nand HRMS spectral techniques. The mechanism of the formed impurities is examined for the first\ntime. Quality control procedures to manage these impurities were developed to acquire the mass\nmedication of ICH grade quality.

Senthamaraikannan Kabilan

Papers

Synthesis, In Silico and In Vitro Studies of 7-Methxy-3-((4-phenyl piperazin-1-yl)methyl)-2H-chromen-2-one Analogues as Derivatives as Anti-Prostate Cancer Agents

2-Chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide

N-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)-4-methylbenzamide

Ethyl 2-[2-(2,4-diphenyl-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene)hydrazin-1-yl]-4-methyl-1,3-thia-zole-5-carboxyl-ate di-methyl-formamide monosolvate.

Identification, Synthesis, Characterization and Quality Control Strategy of New Process-Related Impurities in Fosphenytoin Sodium

Senthamaraikannan Kabilan

Papers

Synthesis, In Silico and In Vitro Studies of 7-Methxy-3-((4-phenyl piperazin-1-yl)methyl)-2H-chromen-2-one Analogues as Derivatives as Anti-Prostate Cancer Agents

2-Chloro-N-[4-(4-chloro­phen­yl)-1,3-thia­zol-2-yl]acetamide

N-[4-(4-Fluoro­phen­yl)-1,3-thia­zol-2-yl]-3-(4-meth­oxy­phen­yl)-4-methyl­benzamide

Ethyl 2-[2-(2,4-diphenyl-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene)hydrazin-1-yl]-4-methyl-1,3-thia-zole-5-carboxyl-ate di-methyl-formamide monosolvate.

Identification, Synthesis, Characterization and Quality Control Strategy of New Process-Related Impurities in Fosphenytoin Sodium

2-Chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide

N-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)-4-methylbenzamide