Month: November 2022

Setoodeh, Narjes published the artcileCorrelation of solubility of solid hydrocarbons in supercritical carbon dioxide using different equations of state and mixing rules, Application of 2-Hydroxy-2-phenylacetic acid, the publication is Journal of the Serbian Chemical Society (2022), 87(6), 735-747, database is CAplus.

The supercritical extraction process is a technique that has increasingly been applied in various industries in recent years. Solubility determination in the supercritical region is the key feature for this process. However, high expenses and time consuming experiments for this task obligates the need for process modeling. In this study, a thermodn. model is proposed to correlate the solubility of solid hydrocarbons, namely, 1-hexadecanol, 1-octadecanol, anthracene, benzoin, fluorene, hexamethylbenzene, mandelic acid, naphthalene, palmitic acid, phenanthrene, Pr 4-hydroxybenzoate, pyrene and stearic acid in supercritical conditions, using Peng-Robinson (PR) and Soave-Redlich-Kwong (SRK) equations of state with one-parameter van der Waals (vdW1) and two-parameters (vdW2) and covolume dependent (CVD) mixing rules. For the above combination of equations of state and mixing rules, binary interaction parameters were determined, utilizing the differential evolution optimization strategy. The validity of the model was assessed by comparing the exptl. solubility data with the results obtained from thermodn. model based on average absolute relative deviation (AARD). An empirical correlation was proposed for the correlation of the solid solubilities in supercritical CO₂. For each compound, the constants of this equation were obtained in such a manner to correlate the solubility at different temperatures and pressures.

Journal of the Serbian Chemical Society published new progress about 90-64-2. 90-64-2 belongs to alcohols-buliding-blocks, auxiliary class Carboxylic acid,Benzene,Alcohol,Natural product, name is 2-Hydroxy-2-phenylacetic acid, and the molecular formula is C13H9ClN2O4, Application of 2-Hydroxy-2-phenylacetic acid.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Memon, Almas F. published the artcileElectrochemical monitoring of bisphenol-s through nanostructured tin oxide/Nafion/GCE: A solution to environmental pollution, Formula: C12H10O4S, the publication is Chemosphere (2022), 303(Part_3), 135170, database is CAplus and MEDLINE.

Over the past few decades, phenolic compounds have been broadly exploited in the industries to be utilized in several applications including polycarbonate plastic, food containers, epoxy resins, etc. One of the major compounds in phenolics is Bisphenol-S (BPS) which has dominantly replaced Bisphenol-A in several applications. Phenolic compounds are extensively drained into the environment without proper treatment and cause several health hazards. Thus, to tackle this serious problem an electrochem. sensor based on SnO2/GCE has been successfully engineered to monitor the low-level concentration of BPS in water samples. The fabrication of SnO₂ nanoparticles (SnO₂ NPs) was confirmed through FTIR, XRD, and TEM to examine the size, crystallinity, internal texture, and functionalities of the prepared material. The fabricated material was exploited as a chem. modified sensor for the determination of BPS in water samples collected from different sources. Under optimal conditions such as scan sweep 100 mV/s, PBS electrolyte pH of 6, potential window (0.3-1.3 V), the proposed sensor manifested an excellent response for BPS. The LOD of the present method for BPS was calculated as 0.007μM, resp. Moreover, the stability and selectivity profile of SnO₂/GCE for BPS in the real matrix was examined to be outstanding.

Chemosphere published new progress about 80-09-1. 80-09-1 belongs to alcohols-buliding-blocks, auxiliary class Ploymers, name is 4,4′-Sulfonyldiphenol, and the molecular formula is C12H10O4S, Formula: C12H10O4S.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Tripathi, Shashank published the artcileConstruction of Highly Functionalized Piperazinones via Post-Ugi Cyclization and Diastereoselective Nucleophilic Addition, Formula: C8H19NO2, the publication is Journal of Organic Chemistry (2020), 85(11), 6910-6923, database is CAplus and MEDLINE.

Aminals were prepared by Ugi multicomponent cyclocondensation reactions of 2-aminoacetaldehyde di-Me acetal, aldehydes or ketones such as 3-indolecarboxaldehyde, carboxylic acids such as benzoic acid, and isocyanides such as benzyl isocyanide. In the presence of BF₃·Et₂O in CH₂Cl₂, the aminals underwent (diastereoselective) substitution reactions with nucleophiles such as Me₃SiR [R = H₂C:CHCH₂, NC, N₃, OCPh(:CH₂)], triethylsilane, or N-methylindole to yield piperazinones such as I (X = Y = O). Ugi reactions with aminoaldehyde acetals with longer carbon chains yielded only acyclic products. I (X = Y = H₂) was prepared as a dragmacidin C analog, while two piperazinones were used to prepare praziquantel analogs.

Journal of Organic Chemistry published new progress about 6346-09-4. 6346-09-4 belongs to alcohols-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Ether, name is 4,4-Diethoxybutan-1-amine, and the molecular formula is C8H10S, Formula: C8H19NO2.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Priyadarshini, S. published the artcileCopper MOF: scope and limitation in catalytic hydroxylation and nitration of aryl halides, COA of Formula: C10H9NO, the publication is Tetrahedron (2013), 69(31), 6409-6414, database is CAplus.

The potential catalytic application of MOFs like [Cu₃(btc)₂] (btc=1,3,5-benzenetricarboxylate), [Cu(bdc)] (bdc=1,4-benzenedicarboxylate), [Cu(pymo)₂] (pymo=2-hydroxypyrimidinalote) and [Cu(i.m.)₂] (i.m.=imidazolate) was explored in the hydroxylation and nitration of aryl halides. Cu₃(btc)₂ was found to be superior for both the reactions furnishing good to excellent yields of the resp. products. The studies demonstrated that MOFs are not recyclable, attributable to their instability in the highly polar and basic conditions demanded for these reactions. Complete transformation of MOFs to copper oxide nanoparticles occurred in hydroxylation, whereas significant alteration in frameworks was observed for the recovered catalyst in nitration.

Tetrahedron published new progress about 23351-09-9. 23351-09-9 belongs to alcohols-buliding-blocks, auxiliary class Pyrrole,Benzene,Alcohol, name is 4-(1H-Pyrrol-1-yl)phenol, and the molecular formula is C10H9NO, COA of Formula: C10H9NO.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Przybylak, Katarzyna R. published the artcileHow Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts?, Name: N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium 3-hydroxy-2-naphthoate, the publication is Journal of Chemical Information and Modeling (2014), 54(8), 2224-2232, database is CAplus and MEDLINE.

The ability of drugs to induce phospholipidosis (PLD) is linked directly to their mol. substructures: hydrophobic, cyclic moieties with hydrophilic, peripheral amine groups. These structural properties can be captured and coded into SMILES arbitrary target specification (SMARTS) patterns. Such structural alerts, which are capable of identifying potential PLD inducers, should ideally be developed on a relatively large but reliable data set. We had previously developed a model based on SMARTS patterns consisting of 32 structural fragments using information from 450 chems. In the present study, addnl. PLD structural alerts have been developed based on a newer and larger data set combining two data sets published recently by the United States Food and Drug Administration (US FDA). To assess the predictive performance of the updated SMARTS model, two publicly available data sets were considered. These data sets were constructed using different criteria and hence represent different standards for overall quality. In the first data set high quality was assured as all neg. chems. were confirmed by the gold standard method for the detection of PLD-transmission electron microscopy (EM). The second data set was constructed from seven previously published data sets and then curated by removing compounds where conflicting results were found for PLD activity. Evaluation of the updated SMARTS model showed a strong, pos. correlation between predictive performance of the alerts and the quality of the data set used for the assessment. The results of this study confirm the importance of using high quality data for modeling and evaluation, especially in the case of PLD, where species, tissue, and dose dependence of results are addnl. confounding factors.

Journal of Chemical Information and Modeling published new progress about 3818-50-6. 3818-50-6 belongs to alcohols-buliding-blocks, auxiliary class Anti-infection,Antiparasitic, name is N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium 3-hydroxy-2-naphthoate, and the molecular formula is C28H29NO4, Name: N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium 3-hydroxy-2-naphthoate.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Gundogdu-Hizliates, Cevher published the artcileSynthesis of new ibuprofen derivatives with their in silico and in vitro cyclooxygenase-2 inhibitions, Quality Control of 6346-09-4, the publication is Bioorganic Chemistry (2014), 8-15, database is CAplus and MEDLINE.

Cyclooxygenase-2 (COX-2) is one of the important targets for treatment of inflammation related diseases. In the literature, most of drug candidates are first synthesized and then their COX-2 inhibitory activities are tested by in vitro and in vivo experiments However, synthesis of dozens of drug analogs without any interpretations on their inhibitory activity can result in loss of time and chems. Therefore, synthetic drug designs with mol. modeling are of importance to synthesize selective drug candidates against inflammatory diseases. The synthesis of the novel ibuprofen derivatives through their in silico and in vitro COX-2 inhibitory activities were investigated in the present study. Starting from ibuprofen, ibuprofen amide and ibuprofen acyl hydrazone derivatives were synthesized. According to the results of the in silico mol. docking and in vitro enzyme inhibition studies, the synthesized novel ibuprofen derivatives have selective COX-2 inhibition, and mol. 3a and 3c were showed higher inhibition compared to ibuprofen. In conclusion, the newly synthesized ibuprofen derivatives can be used in model in vivo studies.

Bioorganic Chemistry published new progress about 6346-09-4. 6346-09-4 belongs to alcohols-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Ether, name is 4,4-Diethoxybutan-1-amine, and the molecular formula is C8H19NO2, Quality Control of 6346-09-4.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Durig, Wiebke published the artcileApplication of a novel prioritisation strategy using non-target screening for evaluation of temporal trends (1969-2017) of contaminants of emerging concern (CECs) in archived lynx muscle tissue samples, Application In Synthesis of 122-20-3, the publication is Science of the Total Environment (2022), 153035, database is CAplus and MEDLINE.

Most environmental monitoring studies of contaminants of emerging concern (CECs) focus on aquatic species and target specific classes of CECs. Even with wide-scope target screening methods, relevant CECs may be missed. In this study, non-target screening (NTS) was used for tentative identification of potential CECs in muscle tissue of the terrestrial top predator Eurasian lynx (Lynx lynx). Temporal trend anal. was applied as a prioritisation tool for archived samples, using univariate statistical tests (Mann-Kendall and Spearman rank). Pooled lynx muscle tissue collected from 1969 to 2017 was analyzed with an eight-point time series using a previously validated screening workflow. Following peak detection, peak alignment, and blank subtraction, 12,941 features were considered for statistical anal. Prioritisation by time-trend anal. detected 104 and 61 features with statistically significant increasing and decreasing trends, resp. Following probable mol. formula assignment and elucidation with MetFrag, two compounds with increasing trends, and one with a decreasing trend, were tentatively identified. These results show that, despite low expected concentration levels and high matrix effects in terrestrial species, it is possible to prioritise CECs in archived lynx samples using NTS and univariate statistical approaches.

Science of the Total Environment published new progress about 122-20-3. 122-20-3 belongs to alcohols-buliding-blocks, auxiliary class Organic Pigment, name is Triisopropanolamine, and the molecular formula is C9H21NO3, Application In Synthesis of 122-20-3.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Avery, Mitchell A. published the artcileStructure-Activity Relationships of the Antimalarial Agent Artemisinin. 7. Direct Modification of (+)-Artemisinin and In Vivo Antimalarial Screening of New, Potential Preclinical Antimalarial Candidates, Formula: C3H5F3O, the publication is Journal of Medicinal Chemistry (2002), 45(19), 4321-4335, database is CAplus and MEDLINE.

On the basis of earlier reported quant. structure-activity relationship studies, a series of 9β-16-(arylalkyl)-10-deoxoartemisinins, e.g. I, were proposed for synthesis. Several of the new compounds were synthesized employing the key synthetic intermediate II. In a second approach, the natural product (+)-artemisinic acid (III) was utilized as an acceptor for conjugate addition, and the resultant homologated acids were subjected to singlet oxygenation and acid treatment to provide artemisinin analogs. Under a new approach, we developed a one step reaction for the interconversion of artemisinin into artemisitene (IV) that did not employ selenium-based reagents and found that 2-arylethyliodides would undergo facile radical-induced conjugate addition to the exomethylene lactone of IV in good yield. The lactone carbonyls were removed sequentially by diisobutylaluminum hydride reduction followed directly by a second reduction (BF₃-etherate/Et₃SiH) to afford the desired corresponding pyrans. Six addnl. halogen-substituted aromatic side chains were installed via IV furnishing the bioassay candidates. The analogs were examined for in vitro antimalarial activity in the W-2 and D-6 clones of Plasmodium falciparum and were addnl. tested in vivo in Plasmodium berghei- and/or Plasmodium yoelii-infected mice. Several of the compounds emerged as highly potent orally active candidates without obvious toxicity. Of these, two were chosen for pharmacokinetic evaluation, V and VI.

Journal of Medicinal Chemistry published new progress about 2240-88-2. 2240-88-2 belongs to alcohols-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Aliphatic hydrocarbon chain,Alcohol, name is 3,3,3-Trifluoropropan-1-ol, and the molecular formula is C3H5F3O, Formula: C3H5F3O.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Silva-Santos, A. Rita published the artcileSeparation of plasmid DNA topoisomers by multimodal chromatography, Category: alcohols-buliding-blocks, the publication is Analytical Biochemistry (2016), 68-70, database is CAplus and MEDLINE.

The ability to analyze the distribution of topoisomers in a plasmid DNA sample is important when evaluating the quality of preparations intended for gene therapy and DNA vaccination or when performing biochem. studies on the action of topoisomerases and gyrases. Here, the authors describe the separation of supercoiled (s.c.) and open circular (oc) topoisomers by multimodal chromatog. A medium modified with the ligand N-benzyl-N-Me ethanolamine and an elution scheme with increasing NaCl concentration were used to accomplish the baseline separation of s.c. and oc plasmid. The utility of the method is demonstrated by quantitating topoisomers in a purified plasmid sample.

Analytical Biochemistry published new progress about 101-98-4. 101-98-4 belongs to alcohols-buliding-blocks, auxiliary class Amine,Benzene,Alcohol, name is 2-(Benzyl(methyl)amino)ethanol, and the molecular formula is C10H16Br3N, Category: alcohols-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Sanchez-Martinez, Jose David published the artcileNeuroprotective potential of terpenoid-rich extracts from orange juice by-products obtained by pressurized liquid extraction, Name: cis-3,7-Dimethyl-2,6-Octadien-1-Ol, the publication is Food Chemistry: X (2022), 100242, database is CAplus and MEDLINE.

The agri-food industry plays a key role in many countries and economies, such as in Spain. Mong the different sectors, Spain is the largest producer of citrus juice in the European Union (EU) and one of the largest in the world. However, several environmental problems are associated to these activities, such as food waste generation. In 2013, the global citrus industry generated 24.3 million tons of waste, of which 1.3 million tons corresponded to Spain (mainly from the orange juice production). The recovery of bioactive compounds from plant material or agri – cultural waste through conventional techniques (such as maceration) involves several environmental constrains due to the important amount of organic solvents, large extraction times and high energy consumption requirements. In this sense, the use of advanced environmentally friendly extraction techniques such as pressurized liquid extraction (PLE), which uses high temperatures (above the b.p. and below the critical point) and pressures enough to maintain the solvent in the liquid state, presents some advantages, like the reduction of organic solvents volume and extraction times, and the improvement of the extraction yield of bioactive compounds through the increase of mass transfer rate between the solvent and the biomass. Hence, the aim of the present work is to optimize the PLE conditions to obtain terpenoids enriched extracts with neuroprotective properties from an orange juice byproduct and to characterize these extracts by using gas chromatog. coupled to high-resolution mass spectrometry (GC-q-TOF-MS) in order to increase the recovery of these compounds Moreover, the neuroprotective potential of the PLE orange extracts is explored and confirmed by a pool of in-vitro assays including anti-enzymic (AChE, BChE and LOX) and antioxidant (ABTS, ROS and RNS) tests. Finally, in-vitro cytotoxicity is evaluated by using different human cell culture models (HK-2, THP-1 and SH-SY5Y cells), as well as the potential anti-inflammatory capacity and neuroprotective activity against Aβ 1-42 and L-glutamic acid insults. Moreover, in-silico mol. docking is also applied to better understand the interaction between target mono- and sesquiterpenoids with acetylcholinesterase, butyrylcholinesterase and lipoxygenase active sites.

Food Chemistry: X published new progress about 106-25-2. 106-25-2 belongs to alcohols-buliding-blocks, auxiliary class Natural product, name is cis-3,7-Dimethyl-2,6-Octadien-1-Ol, and the molecular formula is C10H18O, Name: cis-3,7-Dimethyl-2,6-Octadien-1-Ol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts