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

Estrogen receptor plays a key role in physiological functions and is activated by estrogens. Breast cancer is the leading cancer among women all over the world. The molecular docking research began with the use of Schrödinger software to find the lead molecule from the 1,3,4-thiadiazole derivatives. Also, ADME drug-likeness properties were predicted to find a suitable lead candidate. Out of fifty 1,3,4-thiadiazole derivatives, TOH62 and TF62 showed the highest binding energies, and gscores are -9.36 and -8.85 kcal/mol, respectively. These results proved that the phenolic OH has a certain role in the binding with the targeted protein and is responsible for the activity. In the near future, we are willing to do the in-vitro and in-vivo anti-breast cancer evaluation of these compounds.

Screening of 1,3,4-Thiadiazole Derivatives by in silico Molecular Docking to Target Estrogen Receptor for Breast Cancer

5,6-Dihydrobenz[c]acridines were synthesized by the reaction of 1-chloro-3,4-dihydro-2-naphthaldehyde with aromatic amines under three different conditions: a. Thermolysis of 1-chlorovinyl-(N-aryl)imines prepared from 1-chloro-3,4-dihydro-2-naphthaldehyde. b. Acid catalyzed cyclization of 1-(N-aryl)amino-3,4-dihydro-2-naphthaldehydes. c. Thermolysis of N-arylenaminoimine hydrochlorides derived from 1-chloro-3,4-dihydro-2-naphthaldehyde in DMF medium. All the three approaches exclusively yielded only 5,6-dihydrobenz[c]acridines and not the isomeric 7,8-dihydrobenzo[k]phenanthridines. The structures of these products have been unambiguously established by detailed NMR spectral study and by independent synthesis as well as by single crystal XRD study.

Synthesis of 5,6-Dihydrobenz[c]acridines: A Comparative Study.

GRAPHICAL ABSTRACT ABSTRACT A novel series of 1,3-thiazin-4-one derivatives containing a piperidyl ring (7–16) were designed and synthesized efficiently by thioamide and acetylene diester cyclization reaction via aminolysis of the ester group and the elimination of an alcohol molecule. The structures of all the novel compounds were established by their FTIR, Mass, 1H NMR, and 13C NMR spectral techniques. The newly synthesized compounds (7–16) were studied for their in vitro anticancer activity against human liver cancer cell lines Hep G2 using MTT assay. The IC50 values of the tested compounds were ranging in between 7.48 ± 0.71 and 56.57 ± 1.37 µM. Further, the apoptosis evaluation by the mitochondrial membrane potential using JC-1 dye was carried out and the results are in good agreement with the cytotoxicity studies.

Synthesis of novel 1,3-thiazin-4-ones by acetylene diester cyclization and their anticancer activities

In the title compound, C22H23N3O2S2, the five-membered ring is planar and the C5S ring adopts a chair conformation. The crystal packing is stabilized by inter­molecular N—H⋯O and C—H⋯O inter­actions, generating a chain and a centrosymmetric dimer, respectively.

/pdf/n-1-acetyl-r-7-c-9-diphenyl-4-8-dithia-1-2-diaza-spiro-5-4-3qwswp0qnx.pdf

Senthamaraikannan Kabilan

Papers

Screening of 1,3,4-Thiadiazole Derivatives by in silico Molecular Docking to Target Estrogen Receptor for Breast Cancer

Synthesis of 5,6-Dihydrobenz[c]acridines: A Comparative Study.

Synthesis of novel 1,3-thiazin-4-ones by acetylene diester cyclization and their anticancer activities

N-(1-Acetyl-r-7,c-9-diphenyl-4,8-dithia-1,2-diazaspiro[5.4]dec-2-en-3-yl)acetamide

13c nmr spectroscopic study on para-substituted halogenobenzenes

Senthamaraikannan Kabilan

Papers

Screening of 1,3,4-Thiadiazole Derivatives by in silico Molecular Docking to Target Estrogen Receptor for Breast Cancer

Synthesis of 5,6-Dihydrobenz[c]acridines: A Comparative Study.

Synthesis of novel 1,3-thiazin-4-ones by acetylene diester cyclization and their anticancer activities

N-(1-Acetyl-r-7,c-9-diphenyl-4,8-dithia-1,2-diaza­spiro­[5.4]dec-2-en-3-yl)acet­amide

13c nmr spectroscopic study on para-substituted halogenobenzenes

N-(1-Acetyl-r-7,c-9-diphenyl-4,8-dithia-1,2-diazaspiro[5.4]dec-2-en-3-yl)acetamide