Tag: 100-200

On March 28, 2008, Graves, Alan P.; Shivakumar, Devleena M.; Boyce, Sarah E.; Jacobson, Matthew P.; Case, David A.; Shoichet, Brian K. published an article.Electric Literature of 72364-46-6 The title of the article was Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing. And the article contained the following:

Mol. docking computationally screens thousands to millions of organic mols. against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low “hit rates.”. A strategy to overcome these approximations is to rescore top-ranked docked mols. using a better but slower method. One such is afforded by mol. mechanics-generalized Born surface area (MM-GBSA) techniques. These more phys. realistic methods have improved models for solvation and electrostatic interactions and conformational change compared to most docking programs. To investigate MM-GBSA rescoring, the authors reranked docking hit lists in three small buried sites: a hydrophobic cavity that binds apolar ligands, a slightly polar cavity that binds aryl and hydrogen-bonding ligands, and an anionic cavity that binds cationic ligands. These sites are simple; consequently, incorrect predictions can be attributed to particular errors in the method, and many likely ligands may actually be tested. In retrospective calculations, MM-GBSA techniques with binding-site minimization better distinguished the known ligands for each cavity from the known decoys compared to the docking calculation alone. This encouraged us to test rescoring prospectively on mols. that ranked poorly by docking but that ranked well when rescored by MM-GBSA. A total of 33 mols. highly ranked by MM-GBSA for the three cavities were tested exptl. Of these, 23 were observed to bind-these are docking false negatives rescued by rescoring. The 10 remaining mols. are true negatives by docking and false positives by MM-GBSA. X-ray crystal structures were determined for 21 of these 23 mols. In many cases, the geometry prediction by MM-GBSA improved the initial docking pose and more closely resembled the crystallog. result; yet in several cases, the rescored geometry failed to capture large conformational changes in the protein. Intriguingly, rescoring not only rescued docking false positives, but also introduced several new false positives into the top-ranking mols. The authors consider the origins of the successes and failures in MM-GBSA rescoring in these model cavity sites and the prospects for rescoring in biol. relevant targets. The experimental process involved the reaction of (2-Fluorophenyl)methanethiol(cas: 72364-46-6).Electric Literature of 72364-46-6

The Article related to protein ligand docking mol mechanics generalized born surface area, virtual screening rescoring ligand crystal structure protein conformation, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.Electric Literature of 72364-46-6

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Li, Yaqin; Xu, Yongjin; Yu, Yi published an article in 2021, the title of the article was CRNNTL: Convolutional Recurrent Neural Network and Transfer Learning for QSAR Modeling in Organic Drug and Material Discovery.Product Details of 111-29-5 And the article contains the following content:

Mol. latent representations, derived from autoencoders (AEs), have been widely used for drug or material discovery over the past couple of years. In particular, a variety of machine learning methods based on latent representations have shown excellent performance on quant. structure-activity relationship (QSAR) modeling. However, the sequence feature of them has not been considered in most cases. In addition, data scarcity is still the main obstacle for deep learning strategies, especially for bioactivity datasets. In this study, we propose the convolutional recurrent neural network and transfer learning (CRNNTL) method inspired by the applications of polyphonic sound detection and ECG classification. Our model takes advantage of both convolutional and recurrent neural networks for feature extraction, as well as the data augmentation method. According to QSAR modeling on 27 datasets, CRNNTL can outperform or compete with state-of-art methods in both drug and material properties. In addition, the performances on one isomers-based dataset indicate that its excellent performance results from the improved ability in global feature extraction when the ability of the local one is maintained. Then, the transfer learning results show that CRNNTL can overcome data scarcity when choosing relative source datasets. Finally, the high versatility of our model is shown by using different latent representations as inputs from other types of AEs. The experimental process involved the reaction of Pentane-1,5-diol(cas: 111-29-5).Product Details of 111-29-5

The Article related to crnntl qsar modeling organic drug material discovery, cnn, deep learning, qsar, rnn, molecular autoencoders, transfer learning, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.Product Details of 111-29-5

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On March 1, 2020, Petrov, Alexander P.; Sherman, Lindy M.; Camden, Jon P.; Dovichi, Norman J. published an article.HPLC of Formula: 32462-30-9 The title of the article was Database of free solution mobilities for 276 metabolites. And the article contained the following:

Although databases are available that provide mass spectra and chromatog. retention information for small-mol. metabolites, no publicly available database provides electrophoretic mobility for common metabolites. As a result, most compounds found in electrophoretic-based metabolic studies are unidentified and simply annotated as “features”. To begin to address this issue, the authors analyzed 460 metabolites from a com. library using capillary zone electrophoresis coupled with electrospray mass spectrometry. To speed anal., a sequential injection method was used wherein six compounds were analyzed per run. An uncoated fused silica capillary was used for the anal. at 20° with a 0.5% (volume/volume) formic acid and 5% (volume/volume) methanol background electrolyte. A Prince autosampler was used for sample injection and the capillary was coupled to an ion trap mass spectrometer using an electrokinetically-pumped nanospray interface. The authors generated mobility values for 276 metabolites from the library (60% success rate) with an average standard deviation of 0.01 × 10-8 m2V-1s-1. As expected, cationic and anionic compounds were well resolved from neutral compounds Neutral compounds co-migrated with electroosmotic flow. Most of the compounds that were not detected were neutral and presumably suffered from adsorption to the capillary wall or poor ionization efficiency. The experimental process involved the reaction of H-Phg(4-OH)-OH(cas: 32462-30-9).HPLC of Formula: 32462-30-9

The Article related to metabolite solution electrophoretic mobility database, capillary electrophoresis, metabolite database, sequential injection, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.HPLC of Formula: 32462-30-9

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On October 4, 2018, Kato, Masaya; Imazu, Takuya published a patent.HPLC of Formula: 386704-04-7 The title of the patent was Preparation of indazole derivatives as RORγt inhibitors. And the patent contained the following:

Provided are compounds I [R1 = H, halo, alkyl, etc.; R2 = H, halo or alkyl; R3a, R3b = independently H, halo, alkyl, etc.; R4a, R4b = independently H, halo or alkyl; R5 = CO2H or CO2R21; R21 = alkyl or alkenyl; R6a, R6b = independently H or alkyl; R7 = H, halo, cyano, etc.; R8 = H, halo, cyano, etc,; R9 = halo, alkyl, alkoxy, etc.; R10 = halo; Xa = single bond, cycloalkylene or alkynylene; n = 1 or 2; p = 0-2; q = 0-3; ring A = aryl, heteroaryl, cycloalkyl, etc.; or their pharmaceutically acceptable sats]. Thus, compound II was prepared via DIAD-mediated reaction of 7-chloro-1H-indazole-4-carboxylic acid Me ester with (trans-4-(trifluoromethyl)cyclohexyl)methanol, hydrolysis, amidation with 2-(trans-4-(aminomethyl)cyclohexyl)acetic acid Me ester·HCl in the presence of HATU, and hydrolysis. In RORγt (retinoic acid receptor-related orphan receptor-γt) inhibition assay, the invention compounds, e.g., II, showed IC50 value of <300 nM. Compounds I are claimed useful for the treatment of autoimmune diseases or allergic diseases. The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).HPLC of Formula: 386704-04-7

The Article related to indazole preparation ror gamma t inhibitor, autoimmune allergic disease treatment indazole ror gamma t inhibition, Heterocyclic Compounds (More Than One Hetero Atom): Pyrazoles and other aspects.HPLC of Formula: 386704-04-7

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Alcohol – Wikipedia,
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On April 21, 2016, Yan, Hong-Lei; Zong, Zhi-Min; Li, Zhan-Ku; Kong, Jiao; Zheng, Quan-Xi; Zhao, Mei-Xia; Li, Yan; Wei, Xian-Yong published an article.Quality Control of 2-Methyl-2-propylpropane-1,3-diol The title of the article was Insight into the Chemical Complexity of Soluble Portions from Cornstalk Methanolysis. And the article contained the following:

Cornstalk was subjected to methanolysis in the presence of NaOH at 220-320 °C to afford soluble portions (SPs) 1-5 (SP1-SP5) and an inextractable portion (IEP). The maximum total yield (ca. 51%) of SPs was acquired at 300 °C with the same mass of NaOH and cornstalk. Under the same conditions, SP1 has the highest yield, followed by SP5 and SP2. The relatively volatile and less polar species in the resulting SPs and IEP were identified with a gas chromatograph/mass spectrometer (GC/MS). The polar species in SP1, SP2, and SP5 were further analyzed with a neg.-ion electrospray ionization Fourier transform ion cyclotron resonance mass spectrometer (FTICRMS). The anal. with GC/MS shows that phenolic compounds and alcs. are the dominant group components in SP1 and SP2, resp., while the predominant compounds in esterified SP3-SP5 and IEP are esters. According to anal. with FTICRMS, thousands of compounds were detected in SP1, SP2, and SP5. Most of the compounds are On (n = 1-10) class species with double bond equivalent (DBE) values of 1-14 and carbon atom numbers of 5-35. The most abundant class species in SP1, SP2, and SP5 are O3, O3, and O8, resp. SP1 and SP2are rich in O2-O4 class species with DBE values of 5-8, which may be attributed to lignin-derived compounds Different from SP1 and SP2, SP5 has relatively high contents of O5-O10 class species, corresponding to various acidic species. In addition, N1On (n = 0-8) class species with DBE values of 3-14 were also identified, which should contain a pyrrole ring as the parent structure. The experimental process involved the reaction of 2-Methyl-2-propylpropane-1,3-diol(cas: 78-26-2).Quality Control of 2-Methyl-2-propylpropane-1,3-diol

The Article related to complexity portion cornstalk methanolysis, Industrial Organic Chemicals, Leather, Fats, and Waxes: General and other aspects.Quality Control of 2-Methyl-2-propylpropane-1,3-diol

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Alcohol – Wikipedia,
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On June 21, 2012, Yamamoto, Shuji; Ohta, Hiroshi; Abe, Kumi; Araki, Yuko; Moriya, Minoru; Sun, Xiang-Min; Yasuhara, Akito published a patent.Recommanded Product: 386704-04-7 The title of the patent was Preparation of imidazolidin-2-one derivatives for inhibiting glycine transporter. And the patent contained the following:

Title compounds I [R1 = Ph, pyridyl, pyridazyl, etc. (herein, Ph, pyridyl and pyridazyl are optionally substituted with group 1); group 1 = alkyl, haloalkyl, alkoxy, etc.; R2 = Ph (optionally substituted with group 2) or mono- or bi-cyclic heteroaryl (optionally substituted with group 2); group 2 = Ph, alkyl, haloalkyl, etc.; R3, R4 = H, alkyl, cycloalkyl, etc.; R3 and R4, together with the carbon atom to which they are attached, may combine to form a cycloalkane, THF or tetrahydropyran; with a proviso that R3 and R4 cannot be hydrogen atom simultaneously; R5, R6 = H or alkyl; or pharmaceutically acceptable salts thereof] were prepared For example, to a solution of 3-(6-methoxypyridin-3-yl)-1,3-diazaspiro[4.5]decan-2-one (100 mg) in DMF (2 mL) was added NaH (23 mg), the resulting mixture was stirred for 30 min and treated with 5-(chloromethyl)-3-phenyl-1,2-oxazole (110 mg) at room temperature overnight to give, after work-up, compound II (109 mg). In glycine uptake inhibition assay, IC50 of III was 0.038 μM. Compounds I are claimed useful for the treatment of schizophrenia, Alzheimer disease, depression, etc. The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).Recommanded Product: 386704-04-7

The Article related to imidazolidinone preparation glycine transporter inhibitor, schizophrenia alzheimer disease depression treatment imidazolidinone glycine transporter inhibition, Heterocyclic Compounds (More Than One Hetero Atom): Imidazoles and other aspects.Recommanded Product: 386704-04-7

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On December 1, 2021, Yuan, Bo; Zhao, Danyue; Lyu, Weiting; Yin, Zhiya; Kshatriya, Dushyant; Simon, James E.; Bello, Nicholas T.; Wu, Qingli published an article.COA of Formula: C8H8O3 The title of the article was Development and validation of a micro-QuEChERS method with high-throughput enhanced matrix removal followed with UHPLC-QqQ-MS/MS for analysis of raspberry ketone-related phenolic compounds in adipose tissues. And the article contained the following:

Raspberry ketone (RK) is a major flavor compound in red raspberries, and it has been marketed as a popular weight-loss dietary supplement with high potential in accumulating in fatty tissues. However, challenges in extracting and characterizing RK and its associated phenolic compounds in fatty tissues persist due to the complex matrix effect. In this work, we reported a high-throughput sample preparation method for RK and 25 related phenolic compounds in white adipose tissues using an improved micro-scale QuEChERS (quick, efficient, cheap, easy, rugged and safe) approach with enhanced matrix removal (EMR)-lipid cleanup in 96-well plates, followed by UHPLC-QqQ-MS/MS anal. The absolute recovery was 73-105% at the extraction step, and achieved 71-96% at the EMR cleanup step. The EMR cleanup removed around 66% of total lipids in the acetonitrile extract as profiled by UHPLC-QTOF-MS/MS. The innovative introduction of a reversed-phase C18 sorbent into the extract significantly improved the analytes’ recovery during SpeedVac drying. The final accuracy achieved 80-120% for most analytes. Overall, this newly developed and validated method could serve as a powerful tool for analyzing RK and related phenolic compounds in fatty tissues. The experimental process involved the reaction of 3-Hydroxyphenylacetic acid(cas: 621-37-4).COA of Formula: C8H8O3

The Article related to rubus adipose tissue ketone quechers uhplc qqq ms, bioavailability, fatty tissue, lipid removal, raspberry ketone, solid phase extraction, uhplc-qqq-ms/ms, Food and Feed Chemistry: Fruits, Vegetables, Legumes, and Nuts and other aspects.COA of Formula: C8H8O3

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Alcohol – Wikipedia,
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Pan, Ting-Tiao; Guo, Mei-Ting; Guo, Wang; Lu, Ping; Hu, De-Yu published an article in 2021, the title of the article was A Sensitive SERS Method for Determination of Pymetrozine in Apple and Cabbage Based on an Easily Prepared Substrate.Name: 1-Decanethiol And the article contains the following content:

Residual pesticides are one of the major food safety concerns around the world. There is a demand for simple and reliable methods to monitor pesticide residues in foods. In this study, a sensitive method for determination of pymetrozine in apple and cabbage samples using surface-enhanced Raman spectroscopy (SERS) based on decanethiol functionalized silver nanoparticles was established. The proposed method performed satisfactorily with the linear detection range of 0.01-1.00 mg/L and limit of detection (LOD) of 0.01 mg/L in methanol. In addition, it was successfully used to detect pymetrozine in apple and cabbage samples, the LOD was 0.02 and 0.03 mg/L, resp., and the recoveries of spiked cabbage and apple ranged 70.40-104.00%, with relative standard deviations below 12.18% and 10.33% for intra-day and inter-day tests. Moreover, the results of the correlation test with real cabbage samples of liquid chromatog.-tandem mass spectrometry showed that they were highly correlated (slope = 0.9895, R2 = 0.9953). This study provides a sensitive approach for detection of pymetrozine in apple and cabbage, which has great potential for determination of pymetrozine residues in food products. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Name: 1-Decanethiol

The Article related to apple cabbage pymetrozine surface enhanced raman spectroscopy, food, insecticide, pymetrozine, residual detection, surface-enhanced raman spectroscopy, Food and Feed Chemistry: Fruits, Vegetables, Legumes, and Nuts and other aspects.Name: 1-Decanethiol

Referemce:
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On June 30, 2022, Sapara, Komal K.; Agarwal, Parinita; Gupta, Kapil; Agarwal, Pradeep K. published an article.Recommanded Product: 473-81-4 The title of the article was Expression of B. subtilis Phytase gene driven by fruit specific E8 promoter for enhanced minerals, metabolites and phytonutrient in cucumber fruit. And the article contained the following:

The fruit nutrigenomics is an interesting and important research area towards nutrition enhancement. The phytic acid is one of the major antinutrient compound, present in seeded fruits and crops. It hinders the absorption of iron (Fe), zinc (Zn), magnesium (Mg), potassium (K) and calcium (Ca), causing mineral deficiencies. In the present study, the BsPhy gene was overexpressed in the cucumber fruits using the tomato fruit specific E8 and constitutive CaMV 35S promoter. The E8 promoter imparted heterologous expression of GUS gene in cucumber fruits, furthermore, the fruit specific expression of E8 promoter with BsPhy gene was confirmed in transgenics (E8: BsPhy) using anti rabbit-phytase antibody. The physio-biochem. anal. of transgenics revealed, maximum phytase activity in E8: BsPhy cucumber fruits at 10 days after anthesis (DAA) compared to 35S: BsPhy and wild-type (WT) fruits. Consequently, E8: BsPhy fruits also showed increased amount of inorganic phosphorus (Pi), total phosphorus (P), minerals (Zn, Fe, Mg, K, Ca), total carotenoid and other macronutrients at 10 DAA compared to 35S: BsPhy fruits. The metabolite profiling of fruits (10 DAA) showed increased sugars, amino acids, sugar acids and polyols, in both E8: BsPhy and 35S: BsPhy transgenics suggesting higher phytate metabolism, compared to WT fruits. Interestingly, both the transgenic fruits showed higher fruit biomass and yield along with improved nutritional quality, which can be attributed to increased P and Zn contents in transgenic fruits, compared to WT fruits. Our findings reveal that the BsPhy gene enhances minerals and macronutrients in transgenic cucumber fruits making it nutritious and healthy. The experimental process involved the reaction of 2,3-Dihydroxypropanoic acid(cas: 473-81-4).Recommanded Product: 473-81-4

The Article related to bacillus subtilis mineral cucumber fruit metabolite phytonutrient, antinutrient, heterologous, metabolites, minerals, nutrigenomics, transgenic, Food and Feed Chemistry: Fruits, Vegetables, Legumes, and Nuts and other aspects.Recommanded Product: 473-81-4

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On December 18, 2014, Ikegami, Satoru; Watanabe, Atsushi; Hirano, Kimio; Ohyama, Tadashi published a patent.Application of 386704-04-7 The title of the patent was Preparation of 4-alkynyl imidazole derivatives for the treatment of EP4 receptor-related diseases. And the patent contained the following:

The present invention provides 4-alkynyl imidazole derivatives I [ring A = (un)substituted cycloalkyl, aryl or heteroaryl; ring B = cycloalkyl, aryl or heteroaryl; m = 0-2; n = 1-3; R1 = H, alkyl, alkoxy, etc.; R2 and R3 = independently H, halogen, alkyl or carbocyclic ring when taken together; R4 and R5 = independently H, alkyl or carbocyclic ring when taken together; R6 and R7 = independently H, alkyl, alkoxy, etc.; X = OR8, NR9R10 or halogen; R8 = H, alkyl or haloalkyl; R9 and R10 = independently H, alkyl or heterocycle when taken together; Y = single bond, O or S; E = CO2H, CO2P or biol. equivalent of carboxyl group; CO2P = pharmacol. acceptable ester prodrug] and their pharmaceutically acceptable salts. Thus, compound II (preparation given) was subjected to a coupling reaction with 4-(1-aminocyclopropyl)benzoic acid Me ester followed by O-methylation and hydrolysis to provide compound III. Compound III exhibited antagonistic activity against rat EP4 receptor with an IC50 value of 1.7 nmol/L. The invention compounds have excellent EP4 receptor antagonist effects and are useful as medicines for treating diseases associated with EP4 receptors, for example, anti-inflammatory agents and/or analgesics for inflammatory diseases and diseases associated with various kinds of pain, and also as medicines for treating immune diseases that occur as a result of Th1 cell and/or Th17 cell activation, which causes tissue destruction and gives rise to inflammation. The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).Application of 386704-04-7

The Article related to alkynyl imidazole derivative preparation ep4 receptor antagonist, inflammatory disease pain immune disease treatment antiinflammatory agent, Heterocyclic Compounds (More Than One Hetero Atom): Imidazoles and other aspects.Application of 386704-04-7

Referemce:
Alcohol – Wikipedia,
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