Month: February 2023

Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study was written by Schiebel, Johannes;Radeva, Nedyalka;Krimmer, Stefan G.;Wang, Xiaojie;Stieler, Martin;Ehrmann, Frederik R.;Fu, Kan;Metz, Alexander;Huschmann, Franziska U.;Weiss, Manfred S.;Mueller, Uwe;Heine, Andreas;Klebe, Gerhard. And the article was included in ACS Chemical Biology in 2016.COA of Formula: C10H13NO2 This article mentions the following:

Fragment-based lead discovery (FBLD) has become a pillar in drug development. Typical applications of this method comprise at least two biophys. screens as prefilter and a follow-up crystallog. experiment on a subset of fragments. Clearly, structural information is pivotal in FBLD, but a key question is whether such a screening cascade strategy will retrieve the majority of fragment-bound structures. We therefore set out to screen 361 fragments for binding to endothiapepsin, a representative of the challenging group of aspartic proteases, employing six screening techniques and crystallog. in parallel. Crystallog. resulted in the very high number of 71 structures. Yet alarmingly, 44% of these hits were not detected by any biophys. screening approach. Moreover, any screening cascade, building on the results from two or more screening methods, would have failed to predict at least 73% of these hits. We thus conclude that, at least in the present case, the frequently applied biophys. prescreening filters deteriorate the number of possible X-ray hits while only the immediate use of crystallog. enables exhaustive retrieval of a maximum of fragment structures, which represent a rich source guiding hit-to-lead-to-drug evolution. In the experiment, the researchers used many compounds, for example, Ethyl 3-amino-4-methylbenzoate (cas: 41191-92-8COA of Formula: C10H13NO2).

Ethyl 3-amino-4-methylbenzoate (cas: 41191-92-8) 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. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.COA of Formula: C10H13NO2

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

Domino allylic amination/Sonogashira/heterocyclisation reactions: palladium-catalysed three-component synthesis of pyrroles was written by Lamande-Langle, Sandrine;Abarbri, Mohamed;Thibonnet, Jerome;Duchene, Alain;Parrain, Jean-Luc. And the article was included in Chemical Communications (Cambridge, United Kingdom) in 2010.Name: Diethyl 2-(prop-2-yn-1-yl)malonate This article mentions the following:

Three-component reactions with 3,4-diiodoalk-2-enoic derivatives, primary amines, and terminal alkynes proceeded to give trisubstituted pyrroles, e.g., I in fair to good yields in the presence of palladium and copper catalysts under mild reaction conditions. In the experiment, the researchers used many compounds, for example, Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9Name: Diethyl 2-(prop-2-yn-1-yl)malonate).

Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9) 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. 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.Name: Diethyl 2-(prop-2-yn-1-yl)malonate

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

Enantioselective carbene insertion into the N-H bond of benzophenone imine was written by Yang, Jian;Ruan, Peiran;Yang, Wei;Feng, Xiaoming;Liu, Xiaohua. And the article was included in Chemical Science in 2019.Electric Literature of C10H11FO2 This article mentions the following:

Efficient enantioselective insertion of α-diazoesters into the N-H bond of N-sp²-hybridized benzophenone imine was realized by using Rh₂(esp)₂ and chiral guanidine cooperative catalysis. Both aliphatic and aromatic substituted α-amino esters were obtained in high yields (up to 99%) and good enantioselectivities (up to 95.5 : 4.5 er) under mild reaction conditions. In the experiment, the researchers used many compounds, for example, Ethyl 2-fluorophenylacetate (cas: 584-74-7Electric Literature of C10H11FO2).

Ethyl 2-fluorophenylacetate (cas: 584-74-7) 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. Polyesters are important plastics, with monomers linked by ester moieties. 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.Electric Literature of C10H11FO2

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

Identification of a New High Essential Oil Yielding Variety “Jor Lab AC-1′′of Acorus calamus L. was written by Lal, Mohan;Borah, Angana;Pandey, Sudin Kumar. And the article was included in Journal of Essential Oil-Bearing Plants in 2019.Reference of 868-57-5 This article mentions the following:

Acorus calamus L. (sweet flag) is an aromatic medicinal plant, generally found in the temperate and subtropical regions of the world. It is used since ages in traditional medicine and now-a-days it is also used in various com. and pharmaceutical industries for its medicinal and aromatic properties. The aim of the present study was to identify a high essential oil yielding variety of A. calamus. In this study, fourty germplasm were collected from different parts of India and planted in RBD during the year 2014. All agronomical and oil quality data were recorded. After evaluation of two season data, a high essential oil genotype was identified and was named as “Jor Lab AC-01′â€? The elite genotype was evaluated in five different locations (Jorhat, Lakhimijan, Pasighat, Imphal and Madang) during the year 2017. Data recorded from the five locations across Northeast India gave satisfactory and stable results. The average essential oil yield was found to be 1.20 %, which is significantly higher as compared to the check variety (0.62 %). The line is suitable for further com. cultivation. This new variety can be commercialized, and the farmers would be benefited by this superior variety. In the experiment, the researchers used many compounds, for example, Methyl2-methylbutyrate (cas: 868-57-5Reference of 868-57-5).

Methyl2-methylbutyrate (cas: 868-57-5) 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. 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 868-57-5

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

Search for new pharmacophores for antimalarial activity. Part I: Synthesis and antimalarial activity of new 2-methyl-6-ureido-4-quinolinamides was written by Madapa, S.;Tusi, Z.;Sridhar, D.;Kumar, A.;Siddiqi, M. I.;Srivastava, K.;Rizvi, A.;Tripathi, R.;Puri, S. K.;Shiva Keshava, G. B.;Shukla, P. K.;Batra, S.. And the article was included in Bioorganic & Medicinal Chemistry in 2009.Product Details of 16413-26-6 This article mentions the following:

A total of 80 new 2-methyl-6-ureido-4-quinolinamides were synthesized and evaluated for their antimalarial activity. Several analogs elicited the antimalarial effect at MIC of 0.25 mg/mL against the chlooquine-sensitive P. falciparum strain. The IC₅₀ values of the active compounds were observed to be in ng/mL range and two of the analogs have better IC₅₀ value than the standard chloroquine. In the in vivo assay against mdr CQ resistant P. yoelii N67/P. yoelii nigeriensis, however, none of the compound showed complete suppression of parasitemia on day 7. One of the compounds displayed significant antibacterial effect against several strains of bacteria and was many-fold better than the standard drug gentamicin. In the experiment, the researchers used many compounds, for example, 3-Cyanophenylisocyanate (cas: 16413-26-6Product Details of 16413-26-6).

3-Cyanophenylisocyanate (cas: 16413-26-6) 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. 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 16413-26-6

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

Volatile profile of elderberry juice: Effect of lactic acid fermentation using L. plantarum, L. rhamnosus and L. casei strains was written by Ricci, Annalisa;Cirlini, Martina;Levante, Alessia;Dall’Asta, Chiara;Galaverna, Gianni;Lazzi, Camilla. And the article was included in Food Research International in 2018.HPLC of Formula: 659-70-1 This article mentions the following:

In this study we explored, for the first time, the lactic acid fermentation of elderberry juice (EJ). A total of 15 strains isolated from dairy and plant matrixes, belonging to L. plantarum, L. rhamnosus and L. casei, were used for fermentations The volatile profile of started and unstarted EJ was characterized by HS-SPME/GC-MS technique after 48 h of fermentation and 12 days of storage at 4 °C. All L. plantarum and L. rhamnosus strains exhibited a good capacity of growth while not all L. casei strains showed the same ability. The aromatic profile of fermented juices was characterized by the presence of 82 volatile compounds pertaining to different classes: alcs., terpenes and norisoprenoids, organic acids, ketones and esters. Elderberry juice fermented with L. plantarum strains showed an increase of total volatile compounds after 48 h while the juices fermented with L. rhamnosus and L. casei exhibited a larger increase after the storage. The highest concentration of total volatile compounds were observed in EJ fermented with L. plantarum 285 isolated from dairy product. Ketones increased in all fermented juices both after fermentation and storage and the most concentrated were acetoin and diacetyl. The organic acids were also affected by lactic acid fermentation and the most abundant acids detected in fermented juices were acetic acid and isovaleric acid. Hexanol, 3-hexen-1-ol (Z) and 2-hexen-1-ol (E) were pos. influenced during dairy lactic acid bacteria strains fermentation The most represented esters were Et acetate, Me isovalerate, isoamyl isovalerate and Me salicylate, all correlated with fruit notes. Among terpenes and norisoprenoids, β-damascenone resulted the main representative with its typical note of elderberry. Furthermore, coupling obtained data with multivariate statistical analyses, as Principal Component Anal. (PCA) and Classification Trees (CT), it was possible to relate the characteristic volatile profile of samples with the different species and strains applied in this study. In the experiment, the researchers used many compounds, for example, Isopentyl 3-methylbutanoate (cas: 659-70-1HPLC of Formula: 659-70-1).

Isopentyl 3-methylbutanoate (cas: 659-70-1) 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. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.HPLC of Formula: 659-70-1

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

Non-Saccharomyces yeasts highly contribute to characterisation of flavor profiles in greengage fermentation was written by Qiu, Shuang;Chen, Kai;Liu, Chang;Wang, Yingxiang;Chen, Tao;Yan, Guoliang;Li, Jingming. And the article was included in Food Research International in 2022.Reference of 118-61-6 This article mentions the following:

Non-Saccharomyces yeasts play an important role in greengage fermentation To obtain practical non-Saccharomyces yeasts for high-acid fermentation environments, and improve the flavor quality of fermented greengage beverage, four indigenous acid-tolerant non-Saccharomyces yeast strains were used to conduct greengage fermentation Hanseniaspora occidentalis, Pichia terricola, and Issatchenkia orientalis were competitively fermentable and significantly decreased the concentration of citric acid and malic acid. HS-SPME and GC-MS were used to analyze the aroma profiles, and results showed that H. occidentalis has potential to produce explicit fruity aroma, since the fermented beverages obtained more esters. Moreover, phenolic acids had the highest concentration among polyphenols of fermented greengage beverage. Comparatively, spontaneous fermentation produced higher levels of most polyphenols, whereas P. terricola treatment resulted predominantly in partial phenolic acids. Kendall coefficients indicated that procyanidins and glycosidic bound flavonols significantly pos. correlated with more than 30% volatiles. This study verified the biofunctions of non-Saccharomyces yeasts and applied their potential for flavor improvement in the production of high-acidity fermented fruit beverages. In the experiment, the researchers used many compounds, for example, Ethyl 2-hydroxybenzoate (cas: 118-61-6Reference of 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. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C 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. Reference of 118-61-6

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

Quantitative analysis of characteristic aromatic compounds in red berry (Myrica rubra Sieb. Et Zucc) by HS-SPME and GC/MS was written by Kang, Wenhuai;Xu, Yan;Fan, Wenlai;Jiang, Wenguang;Zhou, Zengqun;Zhu, Yongfeng. And the article was included in Shipin Gongye Keji in 2009.Related Products of 1190-39-2 This article mentions the following:

Red bayberry (Myrica rubra Sieb. et Zucc) was a subtropical fruit tree native to China Southern, and its mature berry was characterized by strong aromatic flavor. The investigation on flavor was very significant. In this research, the volatile characteristic flavor was investigated using the liquid-liquid extraction (LLE) and headspace-solid phase microextraction (HS-SPME) technique, and the gas chromatog. mass spectrometry (GC/MS). The results showed that there were 60 components identified by HS-SPME-GC/MS. The primary classification of volatile components was terpenoids (40%). The second category was alcs. (22%). The contents of acid and ester were lower, with 1% and 3% resp. It showed that the content of β-caryophyllene was highest (1069.8 μg/L) among them. The research on anal. of red bayberry characteristic flavor was significant theor. basis for improving construction of the quality evaluation system and for investigating effect of the deep processing technol. on the flavor. In the experiment, the researchers used many compounds, for example, malonic acid dibutyl ester (cas: 1190-39-2Related Products of 1190-39-2).

malonic acid dibutyl ester (cas: 1190-39-2) 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. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C 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. Related Products of 1190-39-2

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

Sugar-Oligoamides: Synthesis of DNA Minor Groove Binders was written by Badia, Concepcion;Souard, Florence;Vicent, Cristina. And the article was included in Journal of Organic Chemistry in 2012.Quality Control of Ethyl 4-nitro-1H-pyrrole-2-carboxylate This article mentions the following:

Sugar-oligoamides, e.g. I, have been designed and synthesized as structurally simple carbohydrate-based ligands to study carbohydrate-minor groove DNA interactions. Here we report an efficient solution-phase synthetic strategy to obtain two broad families of sugar-oligoamides. The first type, structure vector A (-Py[Me]-γ-Py-Ind), has a Me group present as a substituent on the nitrogen of pyrrole B, connected to the C terminal of the oligoamide fragment. The second type, structure vector B (-Py[(CH₂)₁₁OH]-γ-Py-Ind), has an alkyl chain present on the nitrogen of pyrrole B connected to the C terminal of the oligoamide fragment and has been designed to access to di- and multivalent sugar-oligoamides. By using sequential DIPC/HOBt coupling reactions, the oligoamide fragment -Py[R]-γ-Py-Ind has been constructed. The last coupling reaction between the anomeric amino sugar and the oligoamide fragment was carried out by activating the acid derivative as a BtO- ester, which has been performed by using TFFH. The isolated esters (BtO-Py[R]-γ-Py-Ind) were coupled with selected amino sugars using DIEA in DMF. The synthesis of two different selective model vectors (vector A and vector B) and two types of water-soluble sugar-oligoamide ligands, with vector A structure, e.g. I, and with vector B structure, was carried out. In the experiment, the researchers used many compounds, for example, Ethyl 4-nitro-1H-pyrrole-2-carboxylate (cas: 5930-92-7Quality Control of Ethyl 4-nitro-1H-pyrrole-2-carboxylate).

Ethyl 4-nitro-1H-pyrrole-2-carboxylate (cas: 5930-92-7) 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. 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.Quality Control of Ethyl 4-nitro-1H-pyrrole-2-carboxylate

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

Pd-Catalyzed Divergent C(sp²)-H Activation/Cycloimidoylation of 2-Isocyano-2,3-diarylpropanoates was written by Tang, Shi;Yang, Sheng-Wen;Sun, Hongwei;Zhou, Yali;Li, Juan;Zhu, Qiang. And the article was included in Organic Letters in 2018.Quality Control of Ethyl 2-fluorophenylacetate This article mentions the following:

A Pd-catalyzed site-selective C(sp²)-H activation/cycloimidoylation of 2-isocyano-2,3-diarylpropanoates to construct diverse cyclic imine products has been developed. Six-membered 3,4-dihydroisoquinolines containing a C3 quaternary carbon center were generated dominantly by using bulky Ad₂Pn-Bu as a ligand, while five-membered 1,1-disubstituted 1H-isoindoles were formed preferentially in the presence of bidentate phosphine ligand DPPB. The selectivity for 1H-isoindole formation was enhanced by using steric hindered aryl iodides. DFT calculations suggested that the exptl. observed ligand-controlled selectivity was a result of trans effect. In the experiment, the researchers used many compounds, for example, Ethyl 2-fluorophenylacetate (cas: 584-74-7Quality Control of Ethyl 2-fluorophenylacetate).

Ethyl 2-fluorophenylacetate (cas: 584-74-7) 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. 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.Quality Control of Ethyl 2-fluorophenylacetate

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