Category: chlorides-buliding-blocks

Pourmazaheri, Helen; Soorni, Aboozar; Kohnerouz, Bahram Baghban; Dehaghi, Nafiseh Khosravi; Kalantar, Enayatollah; Omidi, Mansoor; Naghavi, Mohammad Reza published the artcile< Comparative analysis of the root and leaf transcriptomes in Chelidonium majus L.>, Safety of 1-Chloropyrrolidine-2,5-dione, the main research area is Chelidonium benzylisoquinoline alkaloid transcriptome gene ontol functional annotation.

Chelidonium majus is a traditional medicinal plant, which commonly known as a rich resource for the major benzylisoquinoline alkaloids (BIAs), including morphine, sanguinarine, and berberine. To understand the biosynthesis of C. majus BIAs, we performed de novo transcriptome sequencing of its leaf and root tissues using Illumina technol. Following comprehensive evaluation of de novo transcriptome assemblies produced with five programs including Trinity, Bridger, BinPacker, IDBA-tran, and Velvet/Oases using a series of k-mer sizes (from 25 to 91), BinPacker was found to produce the best assembly using a k-mer of 25. This study reports the results of differential gene expression (DGE), functional annotation, gene ontol. (GO) anal., classification of transcription factor (TF)s, and SSR and miRNA discovery. Our DGE anal. identified 6,028 transcripts that were up-regulated in the leaf, and 4,722 transcripts that were up-regulated in the root. Further investigations showed that most of the genes involved in the BIA biosynthetic pathway are significantly expressed in the root compared to the leaf. GO anal. showed that the predominant GO domain is “”cellular component””, while TF anal. found bHLH to be the most highly represented TF family. Our study further identified 10 SSRs, out of a total of 39,841, that showed linkage to five unigenes encoding enzymes in the BIA pathway, and 10 conserved miRNAs that were previously not detected in this plant. The comprehensive transcriptome information presented herein provides a foundation for further explorations on study of the mol. mechanisms of BIA synthesis in C. majus.

PLoS One published new progress about Alkaloids Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 128-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C4H4ClNO2, Safety of 1-Chloropyrrolidine-2,5-dione.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Kubo, Yuji; Shimada, Takuma; Maeda, Kentaro; Hashimoto, Yuta published the artcile< Thieno[1,3,2]oxazaborinine-containing aza-BODIPYs with near infrared absorption bands: synthesis, photophysical properties, and device applications>, Product Details of C9H7ClO, the main research area is thienooxazaborinine containing aza BODIPY preparation crystal structure cyclic voltammetry; fluorescence DFT thienooxazaborinine containing aza BODIPY.

As part of an ongoing study of near IR (NIR) absorbing dyes applicable to optoelectronics, thieno[1,3,2]oxazaborinine-containing aza-BODIPYs were synthesized for the first time. 3,5-Di(thiophene)-substituted N2O2-type 1 showed a NIR absorption band centered at 780 nm, with a molar absorptivity (εmax) of 5.51 × 104 M-1 cm-1 in CH2Cl2; however, it was easily hydrolyzed in solution In comparison, 3-thiophene-containing N2O-type analogs 2 and 3 had greater stability, and NIR absorption bands at 768 nm (εmax = 8.62 × 104 M-1 cm-1) and 779 nm (εmax = 6.32 × 104 M-1 cm-1), resp., in CH2Cl2. Notably, these dyes had longer absorption bands than those of all of the structurally constraining aza-BODIPYs reported thus far. CV measurements and theor. calculations indicated that this shift was the result of a higher-lying HOMO energy level generated by incorporation of thiophene into the aza-BODIPY core. As a potential device application, the 3-loaded film was prepared on indium tin oxide (ITO). The film showed a NIR absorption band at 827 nm, with a wide spectral range, and a λonset value of 897 nm; thus, its applicability as a NIR photodetector was evaluated through fabrication of a single-component device. The ITO/3 (85 nm)/Al (100 nm) device produced a photocurrent of 9.57 × 10-7 A cm-2 at a bias potential of 1 V upon illumination at 850 nm and a fluence of 130 μW cm-2. This demonstrated the potential of thieno[1,3,2]oxazaborinine-containing aza-BODIPY materials in optoelectronic applications such as NIR photodetectors.

New Journal of Chemistry published new progress about Crystal structure. 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, Product Details of C9H7ClO.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Wan, Dong; Chen, Yong; Su, Jing; Liu, Lu; Zuo, Yuegang published the artcile< Ultraviolet absorption redshift induced direct photodegradation of halogenated parabens under simulated sunlight>, Category: chlorides-buliding-blocks, the main research area is simulation photodegradation halogenated paraben water sunlight UV Vis spectroscopy; Direct photodegradation; Estrogenic toxicity; Halogenated parabens; Mechanism; QSAR.

As disinfection byproducts of parabens, halogenated parabens are frequently detected in aquatic environments and exhibit higher persistence and toxicity than parabens themselves. An interesting phenomenon was found that UV absorption red shift (∼ 45nm) occurs after halogenation of parabens at circumneutral pH, leading to overlap with the spectrum of terrestrial sunlight. This work presents the first evidence on the direct photodegradation of seven chlorinated and brominated parabens under simulated sunlight. These halogenated parabens underwent rapid direct photodegradation, distinguished from the negligible degradation of the parent compounds The photodegradation rate depended on their forms and substituents. The deprotonation of halogenated parabens facilitated the direct photodegradation Brominated parabens exhibited higher degradation efficiency than chlorinated parabens, and mono-halogenated parabens had higher degradation than di-halogenated parabens. The pseudo-first-order rate constants (kobs) for brominated parabens (0.075-0.120 min-1) were approx. 7-fold higher than those of chlorinated parabens (0.011-0.017 min-1). A quant. structure-activity relationship (QSAR) model suggested that the photodegradation was linearly correlated with the C-X bond energies, electronic and steric effects of halogen substituents. The photodegradation products were identified using QTOF-MS analyses and a degradation pathway was proposed. The yeast two-hybrid estrogenicity assay revealed that the estrogenic activities of the photoproducts were negligible. These findings are important for the removal of halogenated parabens and predictions of their fate and potential impacts in surface waters.

Water Research published new progress about Bond energy. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Category: chlorides-buliding-blocks.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Buchieri, Maria V.; Cimino, Mena; Rebollo-Ramirez, Sonia; Beauvineau, Claire; Cascioferro, Alessandro; Favre-Rochex, Sandrine; Helynck, Olivier; Naud-Martin, Delphine; Larrouy-Maumus, Gerald; Munier-Lehmann, Helene; Gicquel, Brigitte published the artcile< Nitazoxanide Analogs Require Nitroreduction for Antimicrobial Activity in Mycobacterium smegmatis>, Safety of 2-(Trifluoromethoxy)benzoyl chloride, the main research area is nitazoxanide analog nitroredn antimicrobial Mycobacterium.

In this study, we aimed to decipher the natural resistance mechanisms of mycobacteria against novel compounds isolated by whole-cell-based high-throughput screening (HTS). We identified active compounds using Mycobacterium Aurum. Further analyses were performed to determine the resistance mechanism of M. smegmatis against one hit, 3-bromo-N-(5-nitrothiazol-2-yl)-4-propoxybenzamide (3), which turned out to be an analog of the drug nitazoxanide (1). We found that the repression of the gene nfnB coding for the nitroreductase NfnB was responsible for the natural resistance of M. smegmatis against 3. The overexpression of nfnB resulted in sensitivity of M. smegmatis to 3. This compound must be metabolized into hydroxylamine intermediate for exhibiting antibacterial activity. Thus, we describe, for the first time, the activity of a mycobacterial nitroreductase against 1 analogs, highlighting the differences in the metabolism of nitro compounds among mycobacterial species and emphasizing the potential of nitro drugs as antibacterials in various bacterial species.

Journal of Medicinal Chemistry published new progress about Antibiotic resistance. 162046-61-9 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H4ClF3O2, Safety of 2-(Trifluoromethoxy)benzoyl chloride.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Marc, Julia; Sylvestre, Julia; Bemont, Bernard published the artcile< Preparation of cyclopropane acids from γ-lactones>, COA of Formula: C10H9ClO2, the main research area is .

Cyclization of γ-chlorinated esters, readily obtained from the corresponding lactones, gave good yields of esters of cyclopropanecarboxylic acid by treatment with bases under anhydrous conditions. Thus, with tert-AmONa or PhCMe2ONa in C6H6, Cl(CH2)3CO2Et was cyclized to Et cyclopropanecarboxylate; the free acid was characterized as its S-benzylthiuronium salt, m. 161°. Similarly, the anilide of 2-methylcyclopropanecarboxylic acid, m. 109°, resulted from the Et ester of the latter, produced from MeCHCl(CH2)2CO2Et. From BzCH2CH2CO2H was obtained γ-phenyl-γ-butyrolactone, converted by SOCl2 in C6H6 to PhCHClCH2CH2CO2Et, which, boiled with Me3-COK several hrs. and the solution washed with KMnO4 to remove olefinic compounds and distilled yielded Et 2-phenylcyclopropanecarboxylate, b0.2 105-6°, m. 38° (petr. ether); hydrolysis of the ester produced the free trans acid, m. 90° (anilide, m. 145°). Analogous procedures yielded 2-(p-chlorophenyl)cyclopropanecarboxylic acid, m. 112°; p-BrC6H4 analog, m. 122°; p-MeOC6H4 analog, m. 112° (Et ester, m. 79°). The latter compounds were prepared by condensation of succinic anhydride with the aromatic derivatives, reduction to the lactones, and conversion of the latter to the cyclopropanecarboxylic acids.

Compt. rend. published new progress about Lactones. 90940-40-2 belongs to class chlorides-buliding-blocks, and the molecular formula is C10H9ClO2, COA of Formula: C10H9ClO2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Zurlinden, Todd J.; Saili, Katerine S.; Rush, Nathaniel; Kothiya, Parth; Judson, Richard S.; Houck, Keith A.; Hunter, E. Sidney; Baker, Nancy C.; Palmer, Jessica A.; Thomas, Russell S.; Knudsen, Thomas B. published the artcile< Profiling the ToxCast library with a pluripotent human (H9) stem cell line-based biomarker assay for developmental toxicity>, Reference of 6055-19-2, the main research area is toxcast library pluripotent human stem cell line development toxicity; developmental toxicity; embryonic stem cells; predictive toxicology.

The Stemina devTOX quickPredict platform is a human pluripotent stem cell-based assay that predicts the developmental toxicity potential based on changes in cellular metabolism following chem. exposure. Using this assay, we screened 1065 ToxCast phase I and II chems. in single-concentration or concentration-response for the targeted biomarker (ratio of ornithine to cystine secreted or consumed from the media). The dataset from the Stemina (STM) assay is annotated in the ToxCast portfolio as STM. Major findings from the anal. of ToxCast_STM dataset include (1) 19% of 1065 chems. yielded a prediction of developmental toxicity, (2) assay performance reached 79%-82% accuracy with high specificity (> 84%) but modest sensitivity (< 67%) when compared with in vivo animal models of human prenatal developmental toxicity, (3) sensitivity improved as more stringent weights of evidence requirements were applied to the animal studies, and (4) statistical anal. of the most potent chem. hits on specific biochem. targets in ToxCast revealed pos. and neg. associations with the STM response, providing insights into the mechanistic underpinnings of the targeted endpoint and its biol. domain. The results of this study will be useful to improving our ability to predict in vivo developmental toxicants based on in vitro data and in silico models. Toxicological Sciences published new progress about Analysis (toxicol.). 6055-19-2 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H17Cl2N2O3P, Reference of 6055-19-2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Macdonald, Jonathan D.; Chacon Simon, Selena; Han, Changho; Wang, Feng; Shaw, J. Grace; Howes, Jennifer E.; Sai, Jiqing; Yuh, Joannes P.; Camper, Demarco; Alicie, Bethany M.; Alvarado, Joseph; Nikhar, Sameer; Payne, William; Aho, Erin R.; Bauer, Joshua A.; Zhao, Bin; Phan, Jason; Thomas, Lance R.; Rossanese, Olivia W.; Tansey, William P.; Waterson, Alex G.; Stauffer, Shaun R.; Fesik, Stephen W. published the artcile< Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction>, Recommanded Product: 5-Chloro-2-methoxybenzenesulfonyl chloride, the main research area is neoplasm WDR5 MYC protein interaction crystal structure.

The treatment of tumors driven by overexpression or amplification of MYC oncogenes remains a significant challenge in drug discovery. Here, we present a new strategy toward the inhibition of MYC via the disruption of the protein-protein interaction between MYC and its chromatin cofactor WD Repeat-Containing Protein 5. Blocking the association of these proteins is hypothesized to disrupt the localization of MYC to chromatin, thus disrupting the ability of MYC to sustain tumorigenesis. Utilizing a high-throughput screening campaign and subsequent structure-guided design, we identify small-mol. inhibitors of this interaction with potent in vitro binding affinity and report structurally related neg. controls that can be used to study the effect of this disruption. Our work suggests that disruption of this protein-protein interaction may provide a path toward an effective approach for the treatment of multiple tumors and anticipate that the mols. disclosed can be used as starting points for future efforts toward compounds with improved drug-like properties.

Journal of Medicinal Chemistry published new progress about Crystal structure. 22952-32-5 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H6Cl2O3S, Recommanded Product: 5-Chloro-2-methoxybenzenesulfonyl chloride.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Riley, Kevin E.; Murray, Jane S.; Fanfrlik, Jindrich; Rezac, Jan; Sola, Ricardo J.; Concha, Monica C.; Ramos, Felix M.; Politzer, Peter published the artcile< Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds>, Reference of 1435-43-4, the main research area is halogen bond tunability electrostatic dispersion contribution attraction.

In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzene…acetone complexes (halo = chloro, bromo, and iodo). In this work, we have examined the origins of these halogen bonds (excluding the iodo systems), more specifically, the relative contributions of electrostatic and dispersion forces in these interactions and how these contributions change when halogen σ-holes are modified. These studies have been carried out using d. functional symmetry adapted perturbation theory (DFT-SAPT) and through analyses of intermol. correlation energies and mol. electrostatic potentials. It is found that electrostatic and dispersion contributions to attraction in halogen bonds vary from complex to complex, but are generally quite similar in magnitude. Not surprisingly, increasing the size and pos. nature of a halogen’s σ-hole dramatically enhances the strength of the electrostatic component of the halogen bonding interaction. Not so obviously, halogens with larger, more pos. σ-holes tend to exhibit weaker dispersion interactions, which is attributable to the lower local polarizabilities of the larger σ-holes.

Journal of Molecular Modeling published new progress about Correlation energy. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Reference of 1435-43-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics