Month: February 2023

Utilization of an Active Site Mutant Receptor for the Identification of Potent and Selective Atypical 5-HT_2C Receptor Agonists was written by Carpenter, Joseph;Wang, Ying;Wu, Gang;Feng, Jianxin;Ye, Xiang-Yang;Morales, Christian L.;Broekema, Matthias;Rossi, Karen A.;Miller, Keith J.;Murphy, Brian J.;Wu, Ginger;Malmstrom, Sarah E.;Azzara, Anthony V.;Sher, Philip M.;Fevig, John M.;Alt, Andrew;Bertekap, Robert L.;Cullen, Mary Jane;Harper, Timothy M.;Foster, Kimberly;Luk, Emily;Xiang, Qian;Grubb, Mary F.;Robl, Jeffrey A.;Wacker, Dean A.. And the article was included in Journal of Medicinal Chemistry in 2017.Synthetic Route of C8H11NO2 This article mentions the following:

Agonism of the 5-HT_2C receptor represents one of the most well-studied and clin. proven mechanisms for pharmacol. weight reduction Selectivity over the closely related 5-HT_2A and 5-HT_2B receptors is critical as their activation has been shown to lead to undesirable side effects and major safety concerns. In this communication, we report the development of a new screening paradigm that utilizes an active site mutant D134A (D3.32) 5-HT_2C receptor to identify atypical agonist structures. We addnl. report the discovery and optimization of a novel class of nonbasic heterocyclic amide agonists of 5-HT_2C. SAR investigations around the screening hits provided a diverse set of potent agonists at 5-HT_2C with high selectivity over the related 5-HT_2A and 5-HT_2B receptor subtypes. Further optimization through replacement of the amide with a variety of five- and six-membered heterocycles led to the identification of 6-(1-ethyl-3-(quinolin-8-yl)-1H-pyrazol-5-yl)pyridazin-3-amine (69). Oral administration of 69 to rats reduced food intake in an ad libitum feeding model, which could be completely reversed by a selective 5-HT_2C antagonist. In the experiment, the researchers used many compounds, for example, Ethyl 4-methyl-1H-pyrrole-3-carboxylate (cas: 2199-49-7Synthetic Route of C8H11NO2).

Ethyl 4-methyl-1H-pyrrole-3-carboxylate (cas: 2199-49-7) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 绾?valerolactone.Synthetic Route of C8H11NO2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Prediction of infinite-dilution activity coefficients with neural collaborative filtering was written by Tan, Tian;Cheng, Hongye;Chen, Guzhong;Song, Zhen;Qi, Zhiwen. And the article was included in AIChE Journal in 2022.Related Products of 84-61-7 This article mentions the following:

Accurate prediction of infinite dilution activity coefficient (绾?sup>閳?/sup>) for phase equilibrium and process design is crucial. In this work, an exptl. 绾?sup>閳?/sup> dataset containing 295 solutes and 407 solvents (21,048 points) is obtained through data integrating, cleaning, and filtering. The dataset is arranged as a sparse matrix with solutes and solvents as columns and rows, resp. Neural collaborative filtering (NCF), a modern matrix completion technique based on deep learning, is proposed to fully fill in the 绾?sup>閳?/sup> matrix. Ten-fold cross-validation is performed on the collected dataset to test the effectiveness of the proposed NCF, proving that NCF outperforms the state-of-the-art phys. model and previous machine learning model. The completed 绾?sup>閳?/sup> matrix makes solvent screening and extension of UNIFAC parameters possible. Taking two typical hard-to-sep. systems (benzene/cyclohexane and Me cyclopentane/n-hexane mixtures) as examples, the NCF-developed database provides high-throughput screening for separation systems in terms of solvent selectivity and capacity. In the experiment, the researchers used many compounds, for example, Dicyclohexyl phthalate (cas: 84-61-7Related Products of 84-61-7).

Dicyclohexyl phthalate (cas: 84-61-7) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 绾?valerolactone.Related Products of 84-61-7

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Fracture Toughness of Polymer Interfaces Compatibilized with Nanoparticle Brushes was written by Alkhodairi, Husam;Kumar, Sanat K.. And the article was included in Macromolecules (Washington, DC, United States) in 2022.Electric Literature of C73H108O12 This article mentions the following:

Surface-active particles at immiscible polymer/polymer interfaces can provide unparalleled stability against droplet coalescence. However, they often deteriorate the fracture toughness (G_c) of the interface because their rigid cores act as stress concentrators. Here, we draw on the knowledge developed for the interfacial strengthening mechanisms of block and random copolymers to design analogous particle-based systems. We use silica nanoparticles “grafted-from” with poly(styrene-r-Me methacrylate) (PS-r-PMMA) chains to strengthen PS/PMMA interfaces. In this manner, the silica cores suppress droplet coalescence, while the PS-r-PMMA grafts entangle with the homopolymers and transmit stress across the interface. Interestingly, we show that G_c for the interfaces compatibilized with these particle brushes can exceed that of the interfaces compatibilized with ungrafted copolymer analogs. Rheol. experiments attribute this phenomenon to increased connectivity between the entanglement points in these hybrid particle brush systems. In the experiment, the researchers used many compounds, for example, 2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) (cas: 6683-19-8Electric Literature of C73H108O12).

2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) (cas: 6683-19-8) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Electric Literature of C73H108O12

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Screening and characteristic aroma analysis of aroma-producing yeasts in high-temperature Daqu was written by Lu, Yan-xiang;Liang, Hui-zhen;Chen, Peng;Liu, Zheng;Zhong, Cheng. And the article was included in Shipin Yanjiu Yu Kaifa in 2021.Computed Properties of C10H18O2 This article mentions the following:

Two yeast strains characterized by high aroma production, namely Y3 and Y5, were obtained from the high-temperature Daqu. After separation and purification, primary screening for aroma production using liquid fermentation, and secondary screening using solid fermentation were performed. Headspace solid-phase microextraction-gas chromatog.-mass spectrometry (HS-SPME-GC-MS) was employed to detect and analyze the products obtained after solid-state fermentation of Y3 and Y5. As a result, 43 and 37 volatile aroma compounds were recovered from Y3 and Y5, resp. The main aroma producing compounds among the products obtained after Y3 solid-state fermentation were 灏?phenethyl alc., isoamyl alc., isovaleric acid, and Et butyrate, and those obtained after Y5 solid-state fermentation were 灏?phenylethanol, 4-vinylguaiacol, and isoamyl alc. acid. Based on the morphol., physiol., and biochem. examinations, and mol. identification, Y3 was identified as Saccharomycopsis fibuligera, and Y5 was identified as Wickerhamomyces anomalus. Thereafter, Y3 and Y5 were mixed in equal proportions, and added to the Maotai-flavored liquor fermented grains to simulate the production and fermentation, and then the distilled liquor samples were examined using gas chromatog. (GC) for skeleton composition The results revealed that both Y3 and Y5 significantly increased the levels of Et acetate, Et lactate, and 灏?phenylethanol in liquor. In the experiment, the researchers used many compounds, for example, 5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9Computed Properties of C10H18O2).

5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Esters contain a carbonyl center, which gives rise to 120鎺?C閳ユ弲閳ユ彊 and O閳ユ弲閳ユ彊 angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C閳ユ彊閳ユ弲 bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Computed Properties of C10H18O2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Ultrahigh Molecular Weight Polyethylene Lamellar-Thin Framework on Square Meter Scale was written by Sun, Weilong;Yang, Kailin;Wang, Zirui;Niu, Mingze;Luo, Tao;Su, Zhaoming;Li, Runlai;Fu, Qiang. And the article was included in Advanced Materials (Weinheim, Germany).HPLC of Formula: 6683-19-8 This article mentions the following:

A new member of low-dimensional structures with a high aspect ratio (LDHA) is introduced. For the first time, commodity polymer is processed into LDHA, which has long been stagnated by the lack of suitable processing techniques. The key to solve the current bottleneck is to overcome the trade-off between kinetic processability and thermodn. stability. These two factors are both highly determined by intermol. interaction level (IIL). Thus with a wide tuning range of IIL, ultrahigh mol. weight polyethylene (UHMWPE) is selected and investigated to break through the trade-off. Polymeric LDHA preparation needs both thinning and stiffening. By focusing on one then the other sequentially, they are realized simultaneously. Thus the over sixty-year-old material is finally thinned down by seven orders of magnitude into a 65.5 nm thick and 0.64 m² large lamellar-thin framework (LTF). LTF exhibits a series of exceptional properties such as over-95% transparency, and seven times higher specific strength referred to steel. For the first time, cryogenic electron microscopy (Cryo-EM) is utilized to observe commodity polymers directly. This new LDHA material is promising to expand the scale boundaries of both fundamental research and practical applications, not only for UHMWPE, but also for more commodity polymers to come. In the experiment, the researchers used many compounds, for example, 2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) (cas: 6683-19-8HPLC of Formula: 6683-19-8).

2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) (cas: 6683-19-8) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.HPLC of Formula: 6683-19-8

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

gem-Difluoroolefination of Diazo Compounds with TMSCF₃ or TMSCF₂Br: Transition-Metal-Free Cross-Coupling of Two Carbene Precursors was written by Hu, Mingyou;Ni, Chuanfa;Li, Lingchun;Han, Yongxin;Hu, Jinbo. And the article was included in Journal of the American Chemical Society in 2015.Application of 587-88-2 This article mentions the following:

A new olefination protocol for transition-metal-free cross-coupling of two carbene fragments arising from two different sources, namely, a nonfluorinated carbene fragment resulting from a diazo compound and a difluorocarbene fragment derived from Ruppert-Prakash reagent (TMSCF₃) or TMSCF₂Br, has been developed. This gem-difluoroolefination proceeds through the direct nucleophilic addition of diazo compounds to difluorocarbene followed by elimination of N₂. Compared to previously reported Cu-catalyzed gem-difluoroolefination of diazo compounds with TMSCF₃, which possesses a narrow substrate scope due to a demanding requirement on the reactivity of diazo compounds and in-situ-generated CuCF₃, this transition-metal-free protocol affords a general and efficient approach to various disubstituted 1,1-difluoroalkenes, including difluoroacrylates, diaryldifluoroolefins, as well as arylalkyldifluoroolefins. In view of the ready availability of diazo compounds and difluorocarbene reagents and versatile transformations of 1,1-difluoroalkenes, this new gem-difluoroolefination method is expected to find wide applications in organic synthesis. In the experiment, the researchers used many compounds, for example, Ethyl 2-(4-fluorophenyl)acetate (cas: 587-88-2Application of 587-88-2).

Ethyl 2-(4-fluorophenyl)acetate (cas: 587-88-2) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Application of 587-88-2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Borage, calendula, cosmos, Johnny Jump up, and pansy flowers: volatiles, bioactive compounds, and sensory perception was written by Fernandes, Luana;Casal, Susana;Pereira, Jose A.;Malheiro, Ricardo;Rodrigues, Nuno;Saraiva, Jorge A.;Ramalhosa, Elsa. And the article was included in European Food Research and Technology in 2019.Recommanded Product: 118-61-6 This article mentions the following:

The aim of the present work was to study the main volatile and bioactive compounds (monomeric anthocyanins, hydrolysable tannins, total flavonoids, and total reducing capacity) of five edible flowers: borage (Borage officinalis), calendula (Calendula arvensis), cosmos (Cosmos bipinnatus), Johnny Jump up (Viola tricolor), and pansies (Viola 鑴?wittrockiana), together with their sensory attributes. The sensory anal. (10 panelists) indicated different floral, fruity, and herbal odors and taste. From a total of 117 volatile compounds (SPME-GC-MS), esters were most abundant in borage, sesquiterpenes in calendula, and terpenes in cosmos, Johnny Jump up, and pansies. Some bioactive and volatile compounds influence the sensory perception. For example, the highest content of total monomeric anthocyanins (cosmos and pansies) was associated with the highest scores of colors intensity, while the floral and green fragrances detected in borage may be due to the presence of Et octanoate and 1-hexanol. Therefore, the presence of some volatiles and bioactive compounds affects the sensory perception of the flowers. In the experiment, the researchers used many compounds, for example, Ethyl 2-hydroxybenzoate (cas: 118-61-6Recommanded Product: 118-61-6).

Ethyl 2-hydroxybenzoate (cas: 118-61-6) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 绾?valerolactone.Recommanded Product: 118-61-6

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Antioxidant activity and 浼?glucosidase inhibitability of Distichochlamys citrea M.F. Newman rhizome fractionated extracts: in vitro and in silico screenings was written by Van Chen, Tran;Cuong, To Dao;Quy, Phan Tu;Bui, Thanh Q.;Van Tuan, Le;Van Hue, Nguyen;Triet, Nguyen Thanh;Ho, Duc Viet;Bao, Nguyen Chi;Nhung, Nguyen Thi Ai. And the article was included in Chemical Papers in 2022.Reference of 706-14-9 This article mentions the following:

Distichochlamys citrea M.F. Newman (commonly known as Black Ginger) is an endemic plant to Vietnam and has been extensively exploited by folk medication for treatments of infection-related diseases and diabetes. In this work, its rhizomes were subjected to fractionated extraction, phytochem. examination, evaluation of antioxidant effect by DDPH free radical neutralization, and inhibitory activity toward 浼?glucosidase. The compositional components were subjected to in silico screening, including d. functional theory calculation, mol. docking simulation, physicochem. anal., and pharmacokinetic regression. In the trials, EtOAc fraction is found as the bioactive part of most effectiveness, regarding both antioxidant effect (IC50 = 90.27 娓璯 mL-1) and 浼?glucosidase inhibitory activity (IC50 = 115.75 娓璯 mL-1). Chem. determination reveals there are 13 components of its composition DFT-based calculations find no abnormal constraints in their structures. Docking-based simulation provides order of inhibitory effectiveness: 3-P53341 > 12-P53341 > 7-P53341 > 4-P53341 > 11-P53341 > 10-P53341. QSARIS-based investigations implicate their biocompatibility. ADMET-based regressions indicate that all candidates are generally safe for medicinal applications. The findings would contribute to the basis for further studies on the chem. compositions of Distichochlamys citrea and their biol. activities. In the experiment, the researchers used many compounds, for example, 5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9Reference of 706-14-9).

5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Reference of 706-14-9

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Pyrazolones as inhibitors of immune checkpoint blocking the PD-1/PD-L1 interaction was written by Le Biannic, Raphael;Magnez, Romain;Klupsch, Frederique;Leleu-Chavain, Natascha;Thiroux, Bryan;Tardy, Morgane;El Bouazzati, Hassiba;Dezitter, Xavier;Renault, Nicolas;Vergoten, Gerard;Bailly, Christian;Quesnel, Bruno;Thuru, Xavier;Millet, Regis. And the article was included in European Journal of Medicinal Chemistry in 2022.Product Details of 33166-79-9 This article mentions the following:

The microwave-assisted synthesis and the characterization of an innovative series of synthetic compounds I (R¹ = pyridin-2-yl, pyrimidin-2-yl, Ph, etc.; R² = Ph, Me, adamantan-1-yl, t-Bu, etc.) endowed with nanomolar activity against programmed death ligand 1 (PD-L1) were described. The properties of the compounds were characterized using several biophys. techniques including microscale thermophoresis (MST) and fluorescence resonance energy transfer (FRET) measurements. A few small mols. demonstrated a high affinity for human PD-L1, potently disrupted the PD-L1:PD-1 interaction and inhibited Src homol. region 2 domain-containing phosphatase (SHP2) recruitment to programmed death receptor 1 (PD-1). More than 30 mols. from the pyrazolone family have been synthesized and 5 highly potent quot PD-L1 silencing compounds” have been identified, based on in vitro measurements. Structure-activity relationships have been defined and ADME properties were evaluated. The phenyl-pyrazolone unit offers novel perspectives to design PD-L1-targeting agents, potentially useful to combat cancer and other pathologies implicating the PD-1/PD-L1 checkpoint. In the experiment, the researchers used many compounds, for example, Ethyl 3-oxo-3-(m-tolyl)propanoate (cas: 33166-79-9Product Details of 33166-79-9).

Ethyl 3-oxo-3-(m-tolyl)propanoate (cas: 33166-79-9) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Product Details of 33166-79-9

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Molecular dynamics simulation, synthesis and topoisomerase inhibitory actions of vanillin derivatives: a systematic computational structural integument was written by Sahoo, Chita Ranjan;Paidesetty, Sudhir Kumar;Sarathbabu, Subbarayan;Dehury, Budheswar;Senthil Kumar, Nachimuthu;Padhy, Rabindra Nath. And the article was included in Journal of Biomolecular Structure and Dynamics.Recommanded Product: 20665-85-4 This article mentions the following:

A series of 4-hydroxy-3-methoxy benzaldehyde (vanillin) derivatives () was designed for the principle of Schiff base condensation with several individual sulfanilamide analogs. The inhibitory potencies of the designed compounds were evaluated through mol. docking simulation studies against the targets, breast cancer-topo isomerase-II浼?and estrogen receptor-浼? and the top scoring poses with higher binding energy were selected to assess the mode of binding and stability of each complex through mol. dynamics simulations. Compounds that remained stable in the active sites of the both target receptors through a number of strong H-bonds and hydrophobic contacts were selected. Based on the computational results, these selected compounds, and were synthesized and were followed up for structural elucidation attempts, by FT/ATR, ¹H NMR and ¹³C NMR. From the exptl. in vitro studies on the following remarkable activities against breast cancer cell line were done; IC₅₀ values of and were noted, 6.7, 4.3 and 11 ng/mL, resp. These newly synthesized compounds may be used as novel inhibitors of nuclear receptors with potential therapeutic applications in control of cancer. In the experiment, the researchers used many compounds, for example, 4-Formyl-2-methoxyphenyl isobutyrate (cas: 20665-85-4Recommanded Product: 20665-85-4).

4-Formyl-2-methoxyphenyl isobutyrate (cas: 20665-85-4) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Recommanded Product: 20665-85-4

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics