Month: December 2022

Kim, Byeong Wook published the artcileStructure-activity relationship (SAR) studies on the mutagenic properties of 2,7-diaminofluorene and 2,7-diaminocarbazole derivatives, Product Details of C11H16O2, the main research area is structure activity relationship mutagenic properties diaminofluorene diaminocarbazole; Ames test; Aromatic amines; HCV NS5A inhibitor.

We discovered that 2,7-diaminofluorene or 2,7-diaminocarbazole moiety can be employed as a core structure of highly effective NS5A inhibitors that are connected through amide bonds to proline-valine-carbamate motifs. Amide bonds can be easily cleaved via various metabolic pathways upon administration into the body, and metabolites containing 2,7-diaminofluorene and 2,7-diaminocarbazole core structures have been known to be strong mutagens. To avoid the mutagenesis issue of these core structures, we examined various functional groups at the C9 or N9 position of 2,7-diaminofluorene or 2,7-diaminocarbazole, resp., through the Ames test in TA98 and TA100 mutants of Salmonella typhimurium LT-2. We discovered that, through proper alkyl substitution at the C9 or N9 position, 2,7-diaminofluorene and 2,7-diaminocarbazole moieties can be successfully employed in drug discovery without necessarily causing mutagenicity problems.

Bioorganic & Medicinal Chemistry Letters published new progress about Ames test. 6214-45-5 belongs to class alcohols-buliding-blocks, name is (4-Butoxyphenyl)methanol, and the molecular formula is C11H16O2, Product Details of C11H16O2.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Chinuki, Yuko published the artcileAlpha-Gal-containing biologics and anaphylaxis, Application of (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, the main research area is review; Anaphylaxis; Cetuximab; Galactose-α-1, 3-galactose; Red meat allergy; Tick bites.

Cetuximab, the IgG1 subclass chimeric mouse-human monoclonal antibody biol. that targets the epidermal growth factor receptor (EGFR), is used worldwide for the treatment of EGFR-pos. unresectable progressive/recurrent colorectal cancer and head and neck cancer. Research has shown that the principal cause of cetuximab-induced anaphylaxis is anti oligosaccharide IgE antibodies specific for galactose-α-1,3-galactose (α-Gal) oligosaccharide present on the mouse-derived Fab portion of the cetuximab heavy chain. Furthermore, it has been revealed that patients who are allergic to cetuximab also develop an allergic reaction to mammalian meat containing the same α-Gal oligosaccharide owing to cross-reactivity, and the presumed cause of sensitization is tick bites: Amblyomma in the United States. Investigations of cetuximab-related anaphylaxis have revealed three novel findings that improve our understanding of immediate-type allergy: 1. oligosaccharide can serve as the main IgE epitope of anaphylaxis; 2. because of the oligosaccharide epitope, a wide range of cross-reactivity with mammalian meats containing α-Gal similar to cetuximab occurs; and 3. tick bites are a crucial factor of sensitization to the oligosaccharide.

Allergology International published new progress about Amblyomma. 59-23-4 belongs to class alcohols-buliding-blocks, name is (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, and the molecular formula is C6H12O6, Application of (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Hero, Eirik H. published the artcileDetermination of Breakage Parameters in Turbulent Fluid-Fluid Breakage, COA of Formula: C8H18O, the main research area is breakage particle turbulent fluid size distribution oil droplet.

Numerous sets of single-particle breakage experiments are required to provide a sufficient database for improving the modeling of fluid particle breakage mechanisms. This work focuses on the interpretation of the phys. breakage events captured on video. To extract the necessary information required for modeling the mechanisms of the fluid particle breakage events in turbulent flows, a well-defined image anal. procedure is necessary. Two breakage event definitions are considered, namely, initial breakup and cascade breakup. The reported breakage time, the number of daughter particles created, and the daughter size distribution are significantly affected by the definition used. For each breakage event definition, an image anal. procedure is presented.

Chemical Engineering & Technology published new progress about Algorithm. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, COA of Formula: C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Qian, Jie published the artcilePredictive and explanatory themes of NOAEL through a systematic comparison of different machine learning methods and descriptors, Safety of n-Octanol, the main research area is machine learning NOAEL food additive cosmetic; Cheminformatics; Food additives; Machine learning; NOAEL; Sub-chronic; Toxicity.

No observed adverse effect level (NOAEL) is an identified dose level which used as a point of departure to infer a safe exposure limit of chems., especially in food additives and cosmetics. Recently, in silico approaches have been employed as effective alternatives to determine the toxicity endpoints of chems. instead of animal experiments Several acceptable models have been reported, yet assessing the risk of repeated-dose toxicity remains inadequate. This study established robust machine learning predictive models for NOAEL at different exposure durations by constructing high-quality datasets and comparing different kinds of mol. representations and algorithms. The features of mol. structures affecting NOAEL were explored using advanced cheminformatics methods, and predictive models also communicated the NOAEL between different species and exposure durations. In addition, a NOAEL prediction tool for chem. risk assessment is provided. We hope this study will help researchers easily screen and evaluate the subacute and sub-chronic toxicity of disparate compounds in the development of food additives in the future.

Food and Chemical Toxicology published new progress about Algorithm. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Liu, Zhu published the artcileAn octanol hinge opens the door to water transport, Recommanded Product: n-Octanol, the main research area is octanol water transport phase boundary.

Despite their prevalent use as a surrogate for partitioning of pharmacol. active solutes across lipid membranes, the mechanism of transport across water/octanol phase boundaries has remained unexplored. Using mol. dynamics, graph theor., cluster anal., and Langevin dynamics, we reveal an elegant mechanism for the simplest solute, water. Self-assembled octanol at the interface reversibly binds water and swings like the hinge of a door to bring water into a semi-organized second interfacial layer (a “”bilayer island””). This mechanism is distinct from well-known lipid flipping and water transport processes in protein-free membranes, highlighting important limitations in the water/octanol proxy. Interestingly, the collective and reversible behavior is well-described by a double well potential energy function, with the two stable states being the water bound to the hinge on either side of the interface. The function of the hinge for transport, coupled with the underlying double well energy landscape, is akin to a mol. switch or shuttle that functions under equilibrium and is driven by the differential free energies of solvation of H2O across the interface. This example successfully operates within the dynamic motion of instantaneous surface fluctuations, a feature that expands upon traditional approaches toward controlled solute transport that act to avoid or circumvent the dynamic nature of the interface.

Chemical Science published new progress about Algorithm. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Chang, Chaoyi published the artcileClassification of biomass reactions and predictions of reaction energies through machine learning, Quality Control of 584-02-1, the main research area is methanol propionic acid gas phase reaction energy.

Elementary steps and intermediate species of linearly structured biomass compounds are studied. Specifically, possible intermediates and elementary reactions of 15 key biomass compounds and 33 small mols. are obtained from a recursive bond-breaking algorithm. These are used as inputs to the unsupervised Mol2Vec algorithm to generate vector representations of all intermediates and elementary reactions. The vector descriptors are used to identify sub-classes of elementary steps, and linear discriminant anal. is used to accurately identify the reaction type and reduce the dimension of the vectors. The resulting descriptors are applied to predict gas-phase reaction energies using linear regression with accuracies that exceed the commonly employed group additivity approach. They are also applied to quant. assess model compound similarity, and the results are consistent with chem. intuition. This workflow for creating vector representations of complex mol. systems requires no input from electronic structure calculations, and it is expected to be applicable to other similar systems where vector representations are needed. (c) 2020 American Institute of Physics.

Journal of Chemical Physics published new progress about Algorithm. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Quality Control of 584-02-1.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Cheng, Shih-Chun published the artcileMetabolomic biomarkers in cervicovaginal fluid for detecting endometrial cancer through nuclear magnetic resonance spectroscopy, Computed Properties of 97-67-6, the main research area is metabolome biomarker cervicovaginal fluid endometrial cancer NMR spectroscopy; Biomarkers; Endometrial neoplasms; Magnetic resonance spectroscopy; Metabolomics.

Endometrial cancer (EC) is one of the most common gynecol. neoplasms in developed countries but lacks screening biomarkers. We aim to identify and validate metabolomic biomarkers in cervicovaginal fluid (CVF) for detecting EC through NMR (NMR) spectroscopy. We screened 100 women with suspicion of EC and benign gynecol. conditions, and randomized them into the training and independent testing datasets using a 5:1 study design. CVF samples were analyzed using a 600-MHz NMR spectrometer equipped with a cryoprobe. Four machine learning algorithms-support vector machine (SVM), partial least squares discriminant anal. (PLS-DA), random forest (RF), and logistic regression (LR), were applied to develop the model for identifying metabolomic biomarkers in cervicovaginal fluid for EC detection. A total of 54 women were eligible for the final anal., with 21 EC and 33 non-EC. From 29 identified metabolites in cervicovaginal fluid samples, the top-ranking metabolites chosen through SVM, RF and PLS-DA which existed in independent metabolic pathways, i.e. phosphocholine, malate, and asparagine, were selected to build the prediction model. The SVM, PLS-DA, RF, and LR methods all yielded area under the curve values between 0.88 and 0.92 in the training dataset. In the testing dataset, the SVM and RF methods yielded the highest accuracy of 0.78 and the specificity of 0.75 and 0.80, resp. Phosphocholine, asparagine, and malate from cervicovaginal fluid, which were identified and independently validated through models built using machine learning algorithms, are promising metabolomic biomarkers for the detection of EC using NMR spectroscopy.

Metabolomics published new progress about Algorithm. 97-67-6 belongs to class alcohols-buliding-blocks, name is (S)-2-hydroxysuccinic acid, and the molecular formula is C4H6O5, Computed Properties of 97-67-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Purcaro, Giorgia published the artcileBreath metabolome of mice infected with Pseudomonas aeruginosa, Recommanded Product: rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, the main research area is metabolome breath volatile organic compound Pseudomonas infection; Breath; Comprehensive gas chromatography-time-of-flight mass spectrometer (GC×GC ToF MS); Pseudomonas aeruginosa; Volatile organic compounds (VOCs).

The measurement of specific volatile organic compounds in breath has been proposed as a potential diagnostic for a variety of diseases. The most well-studied bacterial lung infection in the breath field is that caused by Pseudomonas aeruginosa. To determine a discriminatory core of mols. in the “”breath-print”” of mice during a lung infection with four strains of P. aeruginosa (PAO1, PA14, PAK, PA7). Furthermore, we attempted to extrapolate a strain-specific “”breath-print”” signature to investigate the possibility of recapitulating the genetic phylogenetic groups (Stewart et al. Pathog Dis 71(1), 20-25, 2014. https://doi.org/10.1111/2049-632X.12107). Breath was collected into a Tedlar bag and shortly after drawn into a thermal desorption tube. The latter was then analyzed into a comprehensive multidimensional gas chromatog. coupled with a time-of-flight mass spectrometer. Random forest algorithm was used for selecting the most discriminatory features and creating a prediction model. Three hundred and one mols. were significantly different between animals infected with P. aeruginosa, and those given a sham infection (PBS) or inoculated with UV-killed P. aeruginosa. Of those, nine metabolites could be used to discriminate between the three groups with an accuracy of 81%. Hierarchical clustering showed that the signature from breath was due to a specific response to live bacteria instead of a generic infection response. Furthermore, we identified ten addnl. volatile metabolites that could differentiate mice infected with different strains of P. aeruginosa. A phylogram generated from the ten metabolites showed that PAO1 and PA7 were the most distinct group, while PAK and PA14 were interspersed between the former two groups. To the best of our knowledge, this is the first study to report on a core murine breath print, as well as, strain level differences between the compounds in breath. We provide identifications (by running com. available anal. standards) to five breath compounds that are predictive of P. aeruginosa infection.

Metabolomics published new progress about Algorithm. 124-76-5 belongs to class alcohols-buliding-blocks, name is rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, and the molecular formula is C10H18O, Recommanded Product: rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Winter, Klaus published the artcileEcophysiology of constitutive and facultative CAM photosynthesis, Application of (S)-2-hydroxysuccinic acid, the main research area is review Kalanchoe crassulacean acid metabolism photosynthesis; Hatiora ; Kalanchoe ; Portulaca ; Acidity; carbon assimilation; evolution; facultative CAM; ontogeny; photosynthesis; photosynthetic intermediate.

In plants exhibiting crassulacean acid metabolism (CAM), CAM photosynthesis almost always occurs together with C3 photosynthesis, and occasionally with C4 photosynthesis. Depending on species, ontogeny, and environment, CAM input to total carbon gain can vary from values of <1% to 100%. The wide range of CAM phenotypes between and within species is a fascinating example of functional diversity and plasticity, but poses a significant challenge when attempting to define CAM. CO2 gas exchange experiments designed for this review illustrate key patterns of CAM expression and highlight distinguishing features of constitutive and facultative CAM. Furthermore, they help to address frequently recurring questions on CAM terminol. The functional and evolutionary significance of contrasting CAM phenotypes and of intermediate states between extremes is discussed. Results from a study on nocturnal malate accumulation in 50 species of Aizoaceae exposed to drought and salinity stress suggest that facultative CAM is more widespread amongst vascular plants than previously thought. Journal of Experimental Botany published new progress about Aizoaceae. 97-67-6 belongs to class alcohols-buliding-blocks, name is (S)-2-hydroxysuccinic acid, and the molecular formula is C4H6O5, Application of (S)-2-hydroxysuccinic acid.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

van Vuuren, S. published the artcileIndigenous South African essential oils as potential antimicrobials to treat foot odour (bromodosis), Quality Control of 124-76-5, the main research area is foot odor therapy essential oil antimicrobial.

Foot odor, known as bromodosis, is produced as a result of a combination of exocrine secretions and bacterial growth on the feet. Several com. essential oils have demonstrated promise in inhibiting the growth of odor-causing bacteria as a novel strategy to offer relief from this dermatol. problem. South Africa harbours an abundance of diverse indigenous flora which has shown favorable antimicrobial properties. As such, the potential application of natural products against bromodosis-causing Brevibacterium species with the aim of finding cosmetically appealing and promising African sourced essential oils capable of masking foot malodour was the focus of this study. The antimicrobial activity of 41 oils were investigated using the microdilution assay where the min. inhibitory concentrations (MICs) were reported against Brevibacillus agri (ATCC 51663), Brevibacillus epidermidis (DSM 20660) and Brevibacillus linens (DSM 20425). Ninety-five percent of the oils tested displayed noteworthy activity (MIC ≤ 1.00 mg/mL) against B. agri with S. africana-caerulea demonstrating the highest activity (0.03 mg/mL) overall. Thirty-one essential oils displayed noteworthy activity (MIC ≤ 1.00 mg/mL) against B. epidermidis. Two essential oils (Plectranthus grandidentatus and Salvia africana-lutea) displayed noteworthy activity (MIC = 1.00 mg/mL) against B. linens. The major constituents for each oil was determined using gas chromatog. coupled to mass spectrometry and limonene appears to be the most frequent essential oil constituent (23 of the oils). The olfactory properties of the essentials oils displaying noteworthy activity were further considered. These findings presenting interesting anti-bromodosis activity hold great potential, as not only do the selected oils have antimicrobial activity, but the pleasant aroma of these aromatic botanicals can further mask and control foot odor.

South African Journal of Botany published new progress about Agathosma. 124-76-5 belongs to class alcohols-buliding-blocks, name is rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, and the molecular formula is C10H18O, Quality Control of 124-76-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts