Month: January 2023

Combiphore (structure and ligand based pharmacophore) – approach for the design of GPR40 modulators in the management of diabetes was written by Gajjar, Krishna A.;Gajjar, Anuradha K.. And the article was included in Current Drug Discovery Technologies in 2020.Name: 2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid This article mentions the following:

Pharmacophore mapping and mol. docking can be synergistically integrated to improve the drug design and discovery process. A rational strategy, combiphore approach, derived from the combined study of Structure and Ligand based pharmacophore has been described to identify novel GPR40 modulators. DISCOtech module from Discovery studio was used for the generation of the Structure and Ligand based pharmacophore models which gave hydrophobic aromatic, ring aromatic and neg. ionizable as essential pharmacophoric features. The generated models were validated by screening active and inactive datasets, GH scoring and ROC curve anal. The best model was exposed as a 3D query to screen the hits from databases like GLASS (GPCR-Ligand Association), GPCR SARfari and Mini-Maybridge. Various filters were applied to retrieve the hit mols. having good drug-like properties. A known protein structure of hGPR40 (pdb: 4PHU) having TAK-875 as ligand complex was used to perform the mol. docking studies; using SYBYL-X 1.2 software. Clustering both the models gave RMSD of 0.89. Therefore, the present approach explored the maximum features by combining both ligand and structure based pharmacophore models. A common structural motif as identified in combiphore for GPR40 modulation consists of the para-substituted Ph propionic acid scaffold. Therefore, the combiphore approach, whereby maximum structural information (from both ligand and biol. protein) is explored, gives maximum insights into the plausible protein-ligand interactions and provides potential lead candidates as exemplified in this study. In the experiment, the researchers used many compounds, for example, 2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid (cas: 59960-32-6Name: 2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid).

2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid (cas: 59960-32-6) belongs to alcohols. The oxygen atom of the strongly polarized O―H bond of an alcohol pulls electron density away from the hydrogen atom. This polarized hydrogen, which bears a partial positive charge, can form a hydrogen bond with a pair of nonbonding electrons on another oxygen atom. Alcohols may be oxidized to give ketones, aldehydes, and carboxylic acids. These functional groups are useful for further reactions. Oxidation of organic compounds generally increases the number of bonds from carbon to oxygen (or another electronegative element, such as a halogen), and it may decrease the number of bonds to hydrogen.Name: 2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Changes in bacterial community structure and quality characteristics during fermentation of stinky variegated carp (Aristichthys nobilis) was written by Pang, Chunxia;Li, Yi;Yu, Renying;Wang, Junhao;Li, Xuerui;Chen, Yuru;Yu, Lijuan;Luo, Haibo. And the article was included in Journal of Food Processing and Preservation in 2022.Name: Oct-1-en-3-ol This article mentions the following:

Bacterial metabolism greatly affects the quality and flavor of traditional, low-salt fermented fish. We assessed changes in the bacterial community structure and quality characteristics of “stinky” variegated carp (Aristichthys nobilis) during fermentation at 20°C. The total viable count (TVC), firmness, chewiness, tackiness, total volatile base nitrogen (TVB-N) and thiobarbituric acid-reactive substance (TBARS) levels, and relative peak area of volatile compounds significantly (p < .05) increased, while the pH, weight, and elasticity dramatically decreased, during fermentation The total free amino acid (FAA) content decreased early during fermentation (from 0-2 d) and then significantly (p < .05) increased (from 3-5 d). The levels of flavorful AAs (aspartic acid, glutamate, phenylalanine, tyrosine, alanine, and glycine) increased markedly after 4 d of fermentation Solid-phase microextraction-gas chromatog.-mass spectrometry (SPME-GC-MS) revealed that the levels of ketones, ethers, and nitrogenous compounds increased significantly (p < .05) during fermentation Illumina MiSeq sequencing identified Plesiomonas as the dominant bacterial genus during fermentation, followed by Aeromonas, Cetobacterium, Vibrio, and Hathewaya. These bacteria may contribute to the flavor and aroma of stinky variegated carp. The association between bacterial succession and the flavor and taste of stinky fish was also discussed. Practical applications : Variegated carp could be processed to create stinky fish. In this study, bacterial community structure and quality characteristics anal. were assessed. FAAs and volatile compounds related to flavor and aroma were found. A potential starter culture that could improve the quality of stinky variegated carp was identified. Our findings provide a theor. basis for the industrial production of fermented stinky fish. In the experiment, the researchers used many compounds, for example, Oct-1-en-3-ol (cas: 3391-86-4Name: Oct-1-en-3-ol).

Oct-1-en-3-ol (cas: 3391-86-4) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.Name: Oct-1-en-3-ol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Bio-based benzoxazine monomers and polymers based on difuran diamine was written by Yu, Mengwen;Yadav, Santosh K.;La Scala, John J.;Palmese, Giuseppe R.. And the article was included in Journal of Applied Polymer Science in 2022.SDS of cas: 499-75-2 This article mentions the following:

Benzoxazine monomers with high renewable content made from difuran diamine (DFDA) are presented. The benzoxazine monomers were synthesized by reacting DFDA with several bio-based phenolic compounds and formaldehyde. These systems were purified by precipitation, and depending on composition, the resulting solid powders melt at temperatures ranging between 50 and 150°C to form low viscosity liquids that can be used to impregnate fiber reinforcements. Onset cure temperature varies depending on composition in the range of 150-240°C. The resulting polybenzoxazines have Tg’s ranging from 240 to 300°C. It was found that the phenolic structure selected affects curing mechanisms of the DFDA-based benzoxazines, benzoxazines that have available ortho or para positions on the phenolic structures result in cure without mass loss. It was also found that adding furan rings into the backbone of the polybenzoxazine network provided the added benefit of char yield as high as 60%, as measured by thermal gravimetric anal. temperature ramps in an inert environment to 800°C. Compared with benzene-ring-based benzoxazine counterparts, furan-based benzoxazines showed better thermal stability. In addition to promising processing and thermal characteristics useful for applications requiring high temperature and fire resistance, these materials contain high renewable content. In the experiment, the researchers used many compounds, for example, 5-Isopropyl-2-methylphenol (cas: 499-75-2SDS of cas: 499-75-2).

5-Isopropyl-2-methylphenol (cas: 499-75-2) belongs to alcohols. The oxygen atom of the strongly polarized O―H bond of an alcohol pulls electron density away from the hydrogen atom. This polarized hydrogen, which bears a partial positive charge, can form a hydrogen bond with a pair of nonbonding electrons on another oxygen atom. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.SDS of cas: 499-75-2

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Vulvar vestibular effects of ospemifene: a pilot study was written by Murina, Filippo;Di Francesco, Stefania;Oneda, Silvia. And the article was included in Gynecological Endocrinology in 2018.HPLC of Formula: 128607-22-7 This article mentions the following:

The study aimed to assess the effects of ospemifene on vulvar vestibule in postmenopausal women with vulvar pain and dyspareunia. Fifty-five postmenopausal women used oral ospemifene 60 mg/d for 60 d. Symptoms of dryness, burning, and dyspareunia were evaluated on a 10 cm visual analog scale. Visual examination of the vulvar vestibule was also conducted. Patients also underwent current perception threshold (CPT) testing obtained from the vulvar vestibule. Fifty-five patients (94.6%) completed the treatment. Hot flashes were the most frequent adverse effects, but this led to a discontinuation of therapy in three patients (5.4%). After therapy, there was a statistically significant decrease from the baseline in the mean scores for dryness, burning, and dyspareunia and reduction of vestibular trophic score (baseline value of 11.2-4.2 after the therapy, p ≤ 002) and cotton swab test scores (2.81 compared with 1.25, p = .001). There was a difference in CPT values for all nerve fibers and more consistent for C fibers (-38% of sensitivity). These results confirm the efficacy of ospemifene on postmenopausal vestibular symptoms and signs; moreover, the drug was effective in normalizing vestibular innervation sensitivity. In the experiment, the researchers used many compounds, for example, (Z)-2-(4-(4-Chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethan-1-ol (cas: 128607-22-7HPLC of Formula: 128607-22-7).

(Z)-2-(4-(4-Chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethan-1-ol (cas: 128607-22-7) belongs to alcohols. Alcohols are weak acids. The most acidic simple alcohols (methanol and ethanol) are about as acidic as water, and most other alcohols are somewhat less acidic. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.HPLC of Formula: 128607-22-7

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Cross-Linked Primer Strategy for Pigment Encapsulation. 1. Encapsulation of Calcium Carbonate by Emulsion Polymerization was written by Roebuck, Holly S.;Bon, Stefan A. F.. And the article was included in Industrial & Engineering Chemistry Research in 2019.Recommanded Product: 4074-88-8 This article mentions the following:

We demonstrate a versatile method to encapsulate calcium carbonate particles with a shell of polymer by means of a conventional free radical emulsion polymerization process. Our strategy relies on the encapsulation of the pigment particles with a thin primer layer of crosslinked poly(acrylate). Starved-fed addition and emulsion polymerization of di(ethylene glycol) diacrylate and methacrylic acid allow the uniform decoration of the pigment particles with the polymer primer shell. We demonstrate efficient encapsulation of calcium carbonate, from which we produce hollow particles upon calcium carbonate etching. The thickness of the polymer shell can easily be controlled, which we demonstrate with sequential seeded polymerization of Me methacrylate under starved-fed conditions. In the experiment, the researchers used many compounds, for example, Diethyleneglycoldiacrylate (cas: 4074-88-8Recommanded Product: 4074-88-8).

Diethyleneglycoldiacrylate (cas: 4074-88-8) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.Recommanded Product: 4074-88-8

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Radical rebound hydroxylation versus H-atom transfer in non-heme iron(III)-hydroxo complexes: Reactivity and structural differentiation was written by Drummond, Michael J.;Ford, Courtney L.;Gray, Danielle L.;Popescu, Codrina V.;Fout, Alison R.. And the article was included in Journal of the American Chemical Society in 2019.Product Details of 49669-14-9 This article mentions the following:

The characterization of high-valent iron centers in enzymes has been aided by synthetic model systems that mimic their reactivity or structural and spectral features. For example, the cleavage of dioxygen often produces an iron(IV)-oxo that has been characterized in a number of enzymic and synthetic systems. In non-heme 2-oxogluterate dependent (iron-2OG) enzymes, the ferryl species abstracts an H-atom from bound substrate to produce the proposed iron(III)-hydroxo and caged substrate radical. Most iron-2OG enzymes perform a radical rebound hydroxylation at the site of the H-atom abstraction (HAA); however, recent reports have shown that certain substrates can be desatd. through the loss of a second H atom at a site adjacent to a heteroatom (N or O) for most native desaturase substrates. One proposed mechanism for the removal of the second H-atom involves a polar-cleavage mechanism (electron transfer-proton transfer) by the iron(III)-hydroxo, as opposed to a second HAA. Herein we report the synthesis and characterization of a series of iron complexes with hydrogen bonding interactions between bound aquo or hydroxo ligands and the secondary coordination sphere in ferrous and ferric complexes. Interconversion among the iron species is accomplished by stepwise proton or electron addition or subtraction, as well as H-atom transfer (HAT). The calculated bond dissociation free energies (BDFEs) of two ferric hydroxo complexes, differentiated by their noncovalent interactions and reactivity, suggest that neither complex is capable of activating even weak C-H bonds, lending further support to the proposed mechanism for desaturation in iron-2OG desaturase enzymes. Addnl., the ferric hydroxo species are differentiated by their reactivity toward performing a radical rebound hydroxylation of triphenylmethylradical. Our findings should encourage further study of the desaturase systems that may contain unique H-bonding motifs proximal to the active site that help bias substrate desaturation over hydroxylation. In the experiment, the researchers used many compounds, for example, 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9Product Details of 49669-14-9).

2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.Product Details of 49669-14-9

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Aromatic alcohols oxidation and hydrogen evolution over π-electron conjugated porous carbon nitride rods was written by Xia, Jiawei;Karjule, Neeta;Mark, Gabriel;Volokh, Michael;Chen, Haiqun;Shalom, Menny. And the article was included in Nano Research.Product Details of 1777-82-8 This article mentions the following:

Photocatalysis using polymeric carbon nitride (CN) materials is a constantly evolving field, where the variation of synthetic procedures allows the constant improvement of activity by tackling the intrinsic limitations of these materials (optical absorbance, sp. surface area, charge migration, etc.). Amongst the possible photocatalytic reactions, the most popular application of CNs is the hydrogen evolution reaction (HER) from water. In this work, we design precisely-controlled carbon-doped porous CN rods with extended π-electron conjugation from supramol. assemblies of melem and co-monomers, which partially substitute nitrogen for carbon atoms at the pyrimidine ring of the melem. Dense hydrogen bonds and good thermal stability of the melem-based supramol. framework allow synthesizing a more ordered structure for improved charge migration; the control from the mol. level over the position of carbon-substituted nitrogen positions tailors the band alignment and photogenerated charge separation The optimal photocatalyst shows an excellent HER rate (up to 10.16 mmol·h^-1·g^-1 under 100 W white light-emitting diode (LED) irradiation, with an apparent quantum efficiency of 20.0% at 405 nm, which is 23.2 times higher compared to a reference bulk CN). To fully harness the benefits of the developed metal-free CNs, selective oxidation reaction of aromatic alcs. is demonstrated with high conversion and selectivity. [graphic not available: see fulltext] In the experiment, the researchers used many compounds, for example, (2,4-Dichlorophenyl)methanol (cas: 1777-82-8Product Details of 1777-82-8).

(2,4-Dichlorophenyl)methanol (cas: 1777-82-8) belongs to alcohols. Similar to water, an alcohol can be pictured as having an sp3 hybridized tetrahedral oxygen atom with nonbonding pairs of electrons occupying two of the four sp3 hybrid orbitals. Alcohols may be oxidized to give ketones, aldehydes, and carboxylic acids. These functional groups are useful for further reactions. Oxidation of organic compounds generally increases the number of bonds from carbon to oxygen (or another electronegative element, such as a halogen), and it may decrease the number of bonds to hydrogen.Product Details of 1777-82-8

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Irreversible Inhibition of IspG, a Target for the Development of New Antimicrobials, by a 2-Vinyl Analogue of its MEcPP Substrate was written by Herrscher, Vivien;Witjaksono, Clea;Buchotte, Marie;Ferret, Claire;Massicot, Fabien;Vasse, Jean-Luc;Borel, Franck;Behr, Jean-Bernard;Seemann, Myriam. And the article was included in Chemistry – A European Journal in 2022.Product Details of 149-32-6 This article mentions the following:

IspG (also called GcpE) is an oxygen-sensitive [4Fe-4S] enzyme catalyzing the penultimate step of the methylerythritol phosphate (MEP) pathway, a validated target for drug development. It converts 2-C-methyl-D-erythritol-2,4-cyclo-diphosphate (MEcPP) into (E)-4-hydroxy-3-methyl-but-2-enyl-1-diphosphate (HMBPP). The reaction, assimilated to a reductive dehydration, involves redox partners responsible for the formal transfer of two electrons to substrate MEcPP. The 2-vinyl analog of MEcPP was designed to generate conjugated species during enzyme catalysis, with the aim of providing new reactive centers to be covalently trapped by neighboring amino acid residues. The synthesized substrate analog displayed irreversible inhibition towards IspG. Furthermore, we have shown that electron transfer occurs prior to inhibition; this might designate conjugated intermediates as probable affinity tags through covalent interaction at the catalytic site. This is the first report of an irreversible inhibitor of the IspG metalloenzyme. In the experiment, the researchers used many compounds, for example, (2R,3S)-rel-Butane-1,2,3,4-tetraol (cas: 149-32-6Product Details of 149-32-6).

(2R,3S)-rel-Butane-1,2,3,4-tetraol (cas: 149-32-6) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Product Details of 149-32-6

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Development of an enolate alkynylation approach towards the synthesis of the taiwanschirin natural products was written by Haughey, Maxwell B.;Christensen, Kirsten E.;Poole, Darren L.;Donohoe, Timothy J.. And the article was included in Chemical Science in 2021.Safety of Benzo[d][1,3]dioxol-4-ol This article mentions the following:

Through the use of model studies, an approach was conceived towards the synthesis of the taiwanschirin family of natural products. These are structurally complex compounds which represent highly challenging and biol. active targets for total synthesis. This work described a successful synthesis of the complex taiwanschirin fused [8,6,5] core through a novel alkynylation reaction coupled with an intramol. Heck reaction used to construct the 8-membered ring. In the experiment, the researchers used many compounds, for example, Benzo[d][1,3]dioxol-4-ol (cas: 69393-72-2Safety of Benzo[d][1,3]dioxol-4-ol).

Benzo[d][1,3]dioxol-4-ol (cas: 69393-72-2) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.Safety of Benzo[d][1,3]dioxol-4-ol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Structural Revision and Synthesis of Altechromone A was written by Koenigs, P.;Rinker, B.;Maus, L.;Nieger, M.;Rheinheimer, J.;Waldvogel, S. R.. And the article was included in Journal of Natural Products in 2010.Reference of 1634-34-0 This article mentions the following:

The chromone “altechromone A” was synthesized as a substructure in the course of natural product synthesis. Its architecture was verified by X-ray anal., but spectroscopic data showed a strong deviation from the reported data. By comparison with the synthesized isomers the structure of altechromone A was revised to structure I. In the experiment, the researchers used many compounds, for example, 2′,6′-Dihydroxy-4′-methylacetophenone (cas: 1634-34-0Reference of 1634-34-0).

2′,6′-Dihydroxy-4′-methylacetophenone (cas: 1634-34-0) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Reference of 1634-34-0

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts