Day: November 11, 2022

Yamazoe, Yasushi published the artcileConstruction of a fused grid-based template system of CYP2C9 and its application, COA of Formula: C13H8Cl2O4S, the main research area is CYP2C9 grid template system application; CYP2C9-Mediated metabolism; Fused-grid template; Inhibition and enhancement; Poor and good substrates; Simulation of ligand-interaction on template.

A ligand-accessible space in the CYP2C9 active site was reconstituted as a fused grid-based Template with the use of structural data of the ligands. CYP2C9 Template generated has been developed as an evaluation system of CYP2C9 metabolism with the introduction of the idea of Trigger-residue initiated ligand-movement and fastening. Reciprocal comparison of the data of simulation on Template with exptl. results suggested a unified way of the interaction of CYP2C9 and its ligands through the simultaneous plural-contact with Rear-wall of Template. CYP2C9 was expected to have a room for ligands between vertically standing parallel walls termed Facial-wall and Rear-wall. Both the walls were separated by a distance corresponding to 1.5-Ring (grid) diameter size, which was termed as Width-gauge. The results indicate that ligand sittings are stabilized through contacts with Facial-wall and the left-side border of Template including specific Position 29 or Left-end after Trigger-residue movement. In addition, Trigger-residue movement is suggested to force ligands to stay firmly in the active site and then initiate CYP2C9 reactions. Simulation experiments for over 500 reactions of CYP2C9 ligands supported the system established. Possible modes of enhanced catalyzes in bi-mol. bindings are also discussed.

Drug Metabolism and Pharmacokinetics published new progress about Drug metabolism. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, COA of Formula: C13H8Cl2O4S.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Cai, Aijie published the artcileRegio- and Enantioselective Preparation of Chiral Allylic Sulfones Featuring Elusive Quaternary Stereocenters, Product Details of C6H6OS, the main research area is regioselective enantioselective synthesis chiral allylic sulfone palladium catalyst; allylic substitution sodium sulfinate allylic carbonate palladium catalyst enantioselective; allylic sulfones; enantioselectivity; homogeneous catalysis; palladium; regioselectivity.

We describe here the first general asym. synthesis of sterically encumbered α,α-disubstituted allylic sulfones via Pd-catalyzed allylic substitution. The design and application of a new and highly efficient phosphoramidite ligand, I, proved to be crucial, and a wide variety of challenging allylic sulfones featuring quaternary stereocenters could be obtained in good yields and with good to excellent levels of regio- and enantioselectivities under attractive process conditions. The developed methodol. employs easily accessible chem. feedstock including racemic allylic precursors and sodium sulfinates. The utility of the method is further demonstrated by the synthesis of the sesquiterpene (-)-Agelasidine A (II).

Angewandte Chemie, International Edition published new progress about Allylic substitution reaction. 1468-83-3 belongs to class benzothiophene, name is 3-Acetylthiophene, and the molecular formula is C6H6OS, Product Details of C6H6OS.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Lewis, David F. V. published the artcileQuantitative structure-activity relationships (QSARs) within substrates of human cytochromes P450 involved in drug metabolism, Recommanded Product: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, the main research area is QSAR cytochrome P450 substrate drug metabolism free energy.

The results of quant. structure-activity relation (QSAR) analyses are reported for structurally diverse series of chems. which act as substrates or inhibitors for human hepatic microsomal cytochromes P 450 (CYP). In particular, this study focuses on the major catalysts of drug metabolism in man, namely CYP1A2, CYP2B6, CYP2C9, CYP2C19, CYP2D6 and CYP3A4. It is found that good correlations (with correlation coefficients ranging from R = 0.94 to 0.99) with P 450 binding affinity (Km and KD) or competitive inhibition (Ki) values are obtained in each case, especially when consideration of hydrogen bonding parameters are included in the QSAR anal., together with the number of π-π stacking interactions.

Drug Metabolism and Drug Interactions published new progress about Free energy of binding. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Recommanded Product: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Hutzler, J. Matthew published the artcileMechanism-based inactivation of cytochrome P450 2C9 by tienilic acid and (±)-suprofen: a comparison of kinetics and probe substrate selection, Computed Properties of 40180-04-9, the main research area is tienilic acid suprofen metabolism cytochrome P450 2C9 inactivation.

In vitro experiments were conducted to compare kinact, KI and inactivation efficiency (kintact/KI) of cytochrome P 450 (P 450) 2C9 by tienilic acid and (±)-suprofen using (S)-flurbiprofen, diclofenac, and (S)-warfarin as reporter substrates. Although the inactivation of P 450 2C9 by tienilic acid when (S)-flurbiprofen and diclofenac were used as substrates was similar (efficiency of ∼9 mL/min/μmol), the inactivation kinetics were characterized by a sigmoidal profile. (±)-Suprofen inactivation of (S)-flurbiprofen and diclofenac hydroxylation was also described by a sigmoidal profile, although inactivation was markedly less efficient (∼1 mL/min/μmol). In contrast, inactivation of P 450 2C9-mediated (S)-warfarin 7-hydroxylation by tienilic acid and (±)-suprofen was best fit to a hyperbolic equation, where inactivation efficiency was moderately higher (10 mL/min/μmol) and ∼3-fold higher (3 mL/min/μmol), resp., relative to that of the other probe substrates, which argues for careful consideration of reporter substrate when mechanism-based inactivation of P 450 2C9 is assessed in vitro. Further investigations into the increased inactivation seen with tienilic acid relative to that with (±)-suprofen revealed that tienilic acid is a higher affinity substrate with a spectral binding affinity constant (Ks) of 2 μM and an in vitro half-life of 5 min compared with a Ks of 21 μM and a 50 min in vitro half-life for (±)-suprofen. Lastly, a close analog of tienilic acid with the carboxylate functionality replaced by an oxirane ring was devoid of inactivation properties, which suggests that an ionic binding interaction with a pos. charged residue in the P 450 2C9 active site is critical for recognition and mechanism-based inactivation by these close structural analogs.

Drug Metabolism and Disposition published new progress about Enzyme kinetics. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Computed Properties of 40180-04-9.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Hernandez-Olmos, Victor published the artcileDiscovery of Irbesartan Derivatives as BLT2 Agonists by Virtual Screening, SDS of cas: 40180-04-9, the main research area is irbesartan derivative preparation screening BLT2 leukotriene receptor agonist.

Leuktriene B4 receptor 2 (BLT2) is a G-protein coupled receptor modulation of which is discussed to be a therapeutic option for healing of intestinal lesions. In this work, new BLT2 agonists were identified by a virtual screening of a repurposing library and in vitro assay of the most promising compounds Irbesartan, an approved type-1 angiotensin II receptor (AT1) antagonist, was identified as a moderate BLT2 agonist. An initial SAR study on the irbesartan scaffold was performed resulting in the discovery of a new potent BLT2 agonist (8f, EC50 = 67.6 nM). Irbesartan and 8f were shown to promote proliferation of epithelial colon cells, an effect which was reversible by a BLT2 antagonist.

ACS Medicinal Chemistry Letters published new progress about Angiotensin II receptor type 1 antagonists. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, SDS of cas: 40180-04-9.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Shang, Ya-Fang published the artcileEffect of sugar types on structural and flavor properties of peony seed derived Maillard reaction products, Recommanded Product: 3-Acetylthiophene, the main research area is peony seed derived Maillard reaction product flavor property.

Due to limited utilization of peony seed meal in the food industry, the effect of different sugars on the structural and flavor properties of Maillard reaction products (MRPs) from peony seed meal hydrolyzates (PSH) was investigated. It was noticed that the influence of ribose, xylose, and glucose on the structure of MRPs was greater than maltose and xylooligosaccharide. The MRPs prepared by ribose and xylose showed the greater browning intensity, degree of substitution (DS), and fluorescence intensity. The mol. weight (MW) distribution of 500-1,000 Da, 1,000-3,000 Da, and >3,000 Da was significantly increased in all the MRPs. Partial least squares regression (PLSR) showed that MW distribution, free amino acids, and volatile compounds contributed remarkably to the sensory attributes of MRPs. The sugars that provided the stronger meaty and umami tastes to the MRPs were ribose and xylose. Practical applications : The peony seed meal is accumulated as a main ecol. pollutant during the production of peony seed oil; however, it is an excellent source of plant protein. In the modern food industry, there is an increasing demand for plant proteins over animal derived proteins in various health foods. Therefore, we aimed to prepare flavor agent using peony seed meal protein via Maillard reaction (MR). The effects of sugar types on the color change, structure characteristics, and flavor generation of MRPs were investigated. The improvement of MRPs after the conjugation with various sugar types can increase their industrial potential as flavor enhancers.

Journal of Food Processing and Preservation published new progress about UV absorption. 1468-83-3 belongs to class benzothiophene, name is 3-Acetylthiophene, and the molecular formula is C6H6OS, Recommanded Product: 3-Acetylthiophene.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Zhao, Jian published the artcileFormation mechanism of aroma compounds in a glutathione-glucose reaction with fat or oxidized fat, HPLC of Formula: 1468-83-3, the main research area is aroma glutathione glucose fat oxidized flavor; Fat; Formation pathway; Glutathione; Interaction; Lipid degradation; Maillard reaction; Meat flavor; [(13)C(6)]-D-glucose.

Glutathione and glucose with or without chicken fat/oxidized chicken fat were thermally reacted for generation of stewed meat-like aroma, where 42 sulfur-containing odorants were identified by gas chromatog.-mass spectrometry (GC-MS) and gas chromatog.-olfactometry (GC-O). The observed effects or interactions on meat flavor formation due to the fats were similar to previous reports of cysteine-reducing sugar reactions. Carbohydrate module labeling approach demonstrated ten alkyl chain compounds were indeed resulted from the lipid degradation-Maillard reaction interactions, whereas the fats had little effect on formation pathways of compounds only derived from the Maillard reaction. Formation pathways of 26 potent aroma compounds were proposed, particularly, involving two benzene derivatives and seven complex thiophenes. Notably, it was found for the first time just 2-ethylthiophene could result from both an intact skeleton of glucose and the lipid degradation product of 2,4-hexadienal, and the carbohydrate modules methylglyoxal and hydroxyacetone could arise from the glutamic acid of GSH.

Food Chemistry published new progress about Chicken fat Role: BSU (Biological Study, Unclassified), PEP (Physical, Engineering or Chemical Process), BIOL (Biological Study), PROC (Process). 1468-83-3 belongs to class benzothiophene, name is 3-Acetylthiophene, and the molecular formula is C6H6OS, HPLC of Formula: 1468-83-3.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Lewis, David F. V. published the artcileModeling human cytochromes P450 for evaluating drug metabolism: an update, Name: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, the main research area is CYP450 drug metabolism mol modeling QSAR.

Cytochrome P 450 (CYP) enzymes represent the major catalysts for the Phase 1 metabolism of drugs and other xenobiotics in Mammalia, including Homo sapiens. There is considerable current interest in evaluating and, consequently, predicting the metabolic fate of new chem. entities (NCEs) via modeling mol. interactions with P 450 constructs, such that sites of metabolism, particular CYP involvement and binding affinities, can be estimated This paper focuses on the principles for homol. modeling of typical enzyme-substrate interactions within the putative active sites of major P450s associated with drug metabolism in man. It also represents an update on previously published work in this journal /1/.

Drug Metabolism and Drug Interactions published new progress about Drug metabolism. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Name: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid.

Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem