Month: November 2022

Molecular docking and molecular dynamics to identify collagenase inhibitors as lead compounds to address osteoarthritis was written by Roy, Himadri Shekhar;Dubey, Gurudutt;Sharma, Vishnu Kumar;Bharatam, Prasad V.;Ghosh, Deepa. And the article was included in Journal of Biomolecular Structure and Dynamics in 2022.Related Products of 33171-05-0 The following contents are mentioned in the article:

Osteoarthritis (OA) is a degenerative disease which affects a large number of individuals. Collagenases, which belong to a class of metalloproteases (MMPs), are responsible for the degradation of cartilage manifested in OA. Inhibition of the catalytic domains of these MMPs is one of the important therapeutic strategies proposed for the prevention of OA. The main objective of this work is to evaluate the binding of curcumin and its metabolites with the active sites of collagenases in comparison to standard inhibitors on the basis of our hypothesis that curcumin/metabolites could exhibit an inhibitory effect on MMPs. Here, we report the mol. docking anal. of curcumin and its metabolites with collagenases (MMP-1, MMP-8, MMP-13). Among the mols. tested, curcumin monoglucuronide (CMG) demonstrated the best binding affinity with MMP-13, which is specifically implicated in OA. The CMG-MMP-complexes were further subjected to mol. dynamic simulations to explore the stability of the complexes and to estimate the free binding energies. The results indicated that CMG preferentially bind to MMP-13 in comparison to that of MMP-1 and MMP-8 with binding free energies (ΔGbind) of (-60.55), (-27.02) and (-46.91) kcal/mol, resp. This is the first study which suggests that curcumin monoglucuronide can be considered as an effective lead compound to prevent the progression of OA.Communicated by Ramaswamy H. Sarma. This study involved multiple reactions and reactants, such as Bisdemethoxycurcumin (cas: 33171-05-0Related Products of 33171-05-0).

Bisdemethoxycurcumin (cas: 33171-05-0) belongs to ethers. 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° 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 33171-05-0

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Catalytic upgrading of Kraft lignin derived bio-oil in supercritical ethanol over different crystal size hierarchical nano-HZSM5 was written by Agarwal, Ashutosh;Park, Seong-Jae;Park, Jeong-Hun. And the article was included in Fuel in 2020.Application In Synthesis of 4-Hydroxy-3-methoxyphenethanol The following contents are mentioned in the article:

In this study, different crystal size hierarchical nano-HZSM5 single crystals were hydrothermally synthesized by using a mixture with the molar composition of 3TPAOH:0.5Na₂O:0.5Al₂O₃:25SiO₂:xH₂O. Based upon the value of x, the synthesized nano-HZSM5 were designated as HZSM5-375, HZSM5-450 and HZSM5-750. These were characterized by XRD, TEM, EDS, NH₃-TPD, and N₂ adsorption/desorption isotherms. The synthesized zeolites exhibited large total surface area and mesopore volume than com. HZSM5-P38. These zeolites were employed for upgrading of Kraft lignin derived liquefaction bio-oil in a batch reactor at 300°C in supercritical ethanol. The chem. compositions of the upgraded bio-oil samples were determined by GC-MS and CHNS elemental anal. Among all the zeolites used in this research, HZSM5-375 was found to be the best catalyst for bio-oil upgrading due to its small crystal size and significantly large very-strong acid site content. Upon bio-oil upgrading, the HHV value of the stock bio-oil increased from 27.03 MJ/Kg to 30.85 MJ/Kg over HZSM5-375 zeolite. Lastly, the spent catalysts were rejuvenated and characterized by solid-state ²⁷Al/²⁹Si MAS-NMR and XRD techniques. The catalytic performance of rejuvenated HZSM5-375 zeolite was found to decrease due to the loss of Al atoms from the zeolite framework. This study involved multiple reactions and reactants, such as 4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1Application In Synthesis of 4-Hydroxy-3-methoxyphenethanol).

4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1) belongs to ethers. 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 γ-valerolactone.Application In Synthesis of 4-Hydroxy-3-methoxyphenethanol

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

A state of the art of antioxidant properties of curcuminoids in neurodegenerative diseases was written by Silvestro, Serena;Sindona, Cinzia;Bramanti, Placido;Mazzon, Emanuela. And the article was included in International Journal of Molecular Sciences in 2021.Name: Bisdemethoxycurcumin The following contents are mentioned in the article:

A review. Neurodegenerative diseases represent a set of pathologies characterized by an irreversible and progressive, and a loss of neuronal cells in specific areas of the brain. Oxidative phosphorylation is a source of energy production by which many cells, such as the neuronal cells, meet their energy needs. Dysregulations of oxidative phosphorylation induce oxidative stress, which plays a key role in the onset of neurodegenerative diseases such as Alzheimer’s disease (AD), Parkinson’s disease (PD), and amyotrophic lateral sclerosis (ALS). To date, for most neurodegenerative diseases, there are no resolute treatments, but only interventions capable of alleviating the symptoms or slowing the course of the disease. Therefore, effective neuroprotection strategies are needed. In recent years, natural products, such as curcuminoids, have been intensively explored and studied for their therapeutic potentials in several neurodegenerative diseases. Curcuminoids are, nutraceutical compouns, that owen several therapeutic properties such as anti-oxidant, anti-inflammatory and neuroprotective effects. In this context, the aim of this review was to provide an overview of preclin. and clin. evidence aimed to illustrate the antioxidant effects of curcuminoids in neurodegenerative diseases. Promising results from preclin. studies encourage the use of curcuminoids for neurodegeneration prevention and treatment. This study involved multiple reactions and reactants, such as Bisdemethoxycurcumin (cas: 33171-05-0Name: Bisdemethoxycurcumin).

Bisdemethoxycurcumin (cas: 33171-05-0) belongs to ethers. 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. 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.Name: Bisdemethoxycurcumin

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Multi-dimensional in vitro bioactivity profiling for grouping of glycol ethers was written by Grimm, Fabian A.;House, John S.;Wilson, Melinda R.;Sirenko, Oksana;Iwata, Yasuhiro;Wright, Fred A.;Ball, Nicholas;Rusyn, Ivan. And the article was included in Regulatory Toxicology and Pharmacology in 2019.Formula: C10H22O3 The following contents are mentioned in the article:

In this study, we apply a suite of organotypic and population-based in vitro models for comprehensive bioactivity profiling of twenty E-Series and P-Series glycol ethers, solvents with a broad variation in toxicity ranging from relatively non-toxic to reproductive and hematopoetic system toxicants. Both E-Series and P-Series glycol ethers elicited cytotoxicity only at high concentrations (mM range) in induced pluripotent stem cell-derived hepatocytes and cardiomyocytes. Population-variability assessment comprised a study of cytotoxicity in 94 human lymphoblast cell lines from 9 populations and revealed differences in inter-individual variability across glycol ethers, but did not indicate population-specific effects. Data derived from various phenotypic and transcriptomic assays revealed consistent bioactivity trends between both cardiomyocytes and hepatocytes, indicating a more universal, rather than cell-type specific mode-of-action for the tested glycol ethers in vitro. In vitro bioactivity-based similarity assessment using Toxicol. Priority Index (ToxPi) showed that glycol ethers group according to their alc. chain length, longer chains were associated with increased bioactivity. While overall in vitro bioactivity profiles did not correlate with in vivo toxicity data on glycol ethers, in vitro bioactivity of E-series glycol ethers were indicative of and correlated with in vivo irritation scores. This study involved multiple reactions and reactants, such as 2-(2-(Hexyloxy)ethoxy)ethanol (cas: 112-59-4Formula: C10H22O3).

2-(2-(Hexyloxy)ethoxy)ethanol (cas: 112-59-4) belongs to ethers. 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.Formula: C10H22O3

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Glycerol acetals and ketals as bio-based solvents: positioning in Hansen and COSMO-RS spaces, volatility and stability towards hydrolysis and autoxidation was written by Moity, Laurianne;Benazzouz, Adrien;Molinier, Valerie;Nardello-Rataj, Veronique;Elmkaddem, Mohammed Kamal;de Caro, Pascale;Thiebaud-Roux, Sophie;Gerbaud, Vincent;Marion, Philippe;Aubry, Jean-Marie. And the article was included in Green Chemistry in 2015.Product Details of 112-59-4 The following contents are mentioned in the article:

Four recently launched cyclic glycerol acetals or ketals are evaluated as bio-based solvents. Three of them are industrially available and result from the condensation of glycerol with formaldehyde, acetone and iso-Bu Me ketone. The fourth is under development and is prepared by the reaction of glycerol with benzaldehyde under heterogeneous acidic catalysis. Their solvent properties are evaluated through Hansen and COSMO-RS (COnductor-like Screening MOdel for Real Solvents) approaches, in comparison with traditional petrochem. solvents. Dioxolane- and dioxane-type isomers have close solubility parameters; however the nature of the starting aldehyde/ketone significantly impacts the solvency properties. The stability to hydrolysis depends heavily on both the aldehyde/ketone part and on the size of the ring. In acidic medium, acetals are found to be more stable than ketals and glycerol-based ketals are more stable than ethylene glycol-based ketals. In the case of benzaldehyde glycerol acetal, it is shown that the 6-membered ring isomer (dioxane-type) is approx. 8 times more stable than the 5-membered ring counterpart (dioxolane-type) at low pH. Stability towards autoxidation by O₂ is high for formaldehyde and acetone-derived acetals and drops for the other two compounds Glycerol acetals and ketals are promising potential alternatives to some harmful solvents such as glycol ethers and aniline. This study involved multiple reactions and reactants, such as 2-(2-(Hexyloxy)ethoxy)ethanol (cas: 112-59-4Product Details of 112-59-4).

2-(2-(Hexyloxy)ethoxy)ethanol (cas: 112-59-4) belongs to ethers. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Product Details of 112-59-4

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Trienone analogs of curcuminoids induce fetal hemoglobin synthesis via demethylation at ^Gγ-globin gene promoter was written by Nuamsee, Khanita;Chuprajob, Thipphawan;Pabuprapap, Wachirachai;Jintaridth, Pornrutsami;Munkongdee, Thongperm;Phannasil, Phatchariya;Vadolas, Jim;Chaichompoo, Pornthip;Suksamrarn, Apichart;Svasti, Saovaros. And the article was included in Scientific Reports in 2021.Formula: C19H16O4 The following contents are mentioned in the article:

The reactivation of γ-globin chain synthesis to combine with excess free α-globin chains and form fetal Hb (HbF) is an important alternative treatment for β-thalassemia. We had reported HbF induction property of natural curcuminoids, curcumin (Cur), demethoxycurcumin (DMC) and bis-demethoxycurcumin (BDMC), in erythroid progenitors. Herein, the HbF induction property of trienone analogs of the three curcuminoids in erythroleukemic K562 cell lines and primary human erythroid progenitor cells from β-thalassemia/HbE patients was examined All three trienone analogs could induce HbF synthesis. The most potent HbF inducer in K562 cells was trienone analog of BDMC (T-BDMC) with 2.4 ± 0.2 fold increase. In addition, DNA methylation at CpG – 53, – 50 and + 6 of Gγ-globin gene promoter in K562 cells treated with the compounds including T-BDMC (9.3 ± 1.7%, 7.3 ± 1.7% and 5.3 ± 0.5%, resp.) was significantly lower than those obtained from the control cells (30.7 ± 3.8%, 25.0 ± 2.9% and 7.7 ± 0.9%, resp. P < 0.05). The trienone compounds also significantly induced HbF synthesis in β-thalassemia/HbE erythroid progenitor cells with significantly reduction in DNA methylation at CpG + 6 of Gγ-globin gene promoter. These results suggested that the curcuminoids and their three trienone analogs induced HbF synthesis by decreased DNA methylation at Gγ-globin promoter region, without effect on Aγ-globin promoter region. This study involved multiple reactions and reactants, such as Bisdemethoxycurcumin (cas: 33171-05-0Formula: C19H16O4).

Bisdemethoxycurcumin (cas: 33171-05-0) belongs to ethers. 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. 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.Formula: C19H16O4

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Extrapolation of hydroxytyrosol and its analogues as potential anti-inflammatory agents was written by Kumar, Naresh;Gorai, Biswajit;Gupta, Saurabh;Shiva;Goel, Nidhi. And the article was included in Journal of Biomolecular Structure and Dynamics in 2021.Related Products of 2380-78-1 The following contents are mentioned in the article:

Discovery of potential lead mol. is a challenging, and complex process which require lots of money, patience, and manpower. Human beings are using natural products, predominantly secondary metabolites, for this purpose since ancient time and they are still working on them as a potent source for drug discovery due to their wide structural diversity. Phenolic phytochems. such as hydroxytyrosol and tyrosol are natural antioxidant and involved in many biol. disease cure. Herein, we have carried out the quantum chem. calculations for conformational anal., geometry optimization and computation of electronic as well as optical properties of hydroxytyrosol and its analogs (1a-1k) in terms of d. functional theory by using Gaussian 09 program suite. The eventual charge transfer within the mols. has been confirmed by the anal. of frontier MOs. The mol. docking studies of 1a-1k with cyclooxygenase-2 showed the noticeable binding affinity as compared to other nonsteroidal anti-inflammatory drugs viz. aspirin, naproxen and celecoxib. Computation of pharmacokinetics and pharmacol. properties confirmed the lead/drug like potential of these screened mols. Furthermore, the mol. dynamics simulation of best three docked ligands (1f, 1h and 1k)-receptor complex and their binding free energy calculations reveals that these mols. bind in the catalytic cavity of cyclooxygenase-2 and found stable during the 100 ns of simulation. This study involved multiple reactions and reactants, such as 4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1Related Products of 2380-78-1).

4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1) belongs to ethers. 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 γ-valerolactone.Related Products of 2380-78-1

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Tetrafluorophenylene-Containing Vinylbenzyl Ether-Terminated Oligo(2,6-dimethyl-1,4-phenylene ether) with Better Thermal, Dielectric, and Flame-Retardant Properties for Application in High-Frequency Communication was written by Chen, Yi-Chun;Reddy, Kamani Sudhir K.;Lin, Yu-An;Wang, Meng-Wei;Lin, Ching-Hsuan. And the article was included in ACS Omega in 2022.Safety of 4-Benzyloxyphenol The following contents are mentioned in the article:

In an integrated circuit, signal propagation loss is proportional to the frequency, dissipation factor (D_f), and square root of dielec. constant (D_k). The loss becomes obvious as we move to high-frequency communication. Therefore, a polymer having low D_k and D_f is critical for copper-clad laminates at higher frequencies. For this purpose, a 4-vinylbenzyl ether phenoxy-2,3,5,6-tetrafluorophenylene-terminated OPE (VT-OPE) resin was synthesized and its properties were compared with the thermoset of com. OPE-2St resin. The thermoset of VT-OPE shows a higher T_g (242 vs. 229°C), a relatively high crosslinking d. (1.59 vs. 1.41 mmole cm^-3), a lower coefficient of thermal expansion (55 vs. 76 ppm/°C), better dielec. characteristic at 10 GHz (D_k values of 2.58 vs. 2.75, D_f values of 0.005 vs. 0.006), lower water absorption (0.135 vs. 0.312 weight %), and better flame retardancy (UL-94 VTM-0 vs. VTM-1 with dropping seriously) than the thermoset of OPE-2St. To verify the practicability of VT-OPE for copper-clad laminate, a laboratory process was also performed to prepare a copper-clad laminate, which shows a high peeling strength with copper foil (5.5 lb/in), high thermal reliability with a solder dipping test at 288°C (>600 s), and the time for delamination of the laminate in thermal mech. anal. (TMA) at 288°C is over 60 min. This study involved multiple reactions and reactants, such as 4-Benzyloxyphenol (cas: 103-16-2Safety of 4-Benzyloxyphenol).

4-Benzyloxyphenol (cas: 103-16-2) belongs to ethers. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Safety of 4-Benzyloxyphenol

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Tetrafluorophenylene-Containing Vinylbenzyl Ether-Terminated Oligo(2,6-dimethyl-1,4-phenylene ether) with Better Thermal, Dielectric, and Flame-Retardant Properties for Application in High-Frequency Communication was written by Chen, Yi-Chun;Reddy, Kamani Sudhir K.;Lin, Yu-An;Wang, Meng-Wei;Lin, Ching-Hsuan. And the article was included in ACS Omega in 2022.COA of Formula: C13H12O2 The following contents are mentioned in the article:

In an integrated circuit, signal propagation loss is proportional to the frequency, dissipation factor (D_f), and square root of dielec. constant (D_k). The loss becomes obvious as we move to high-frequency communication. Therefore, a polymer having low D_k and D_f is critical for copper-clad laminates at higher frequencies. For this purpose, a 4-vinylbenzyl ether phenoxy-2,3,5,6-tetrafluorophenylene-terminated OPE (VT-OPE) resin was synthesized and its properties were compared with the thermoset of com. OPE-2St resin. The thermoset of VT-OPE shows a higher T_g (242 vs. 229°C), a relatively high crosslinking d. (1.59 vs. 1.41 mmole cm^-3), a lower coefficient of thermal expansion (55 vs. 76 ppm/°C), better dielec. characteristic at 10 GHz (D_k values of 2.58 vs. 2.75, D_f values of 0.005 vs. 0.006), lower water absorption (0.135 vs. 0.312 weight %), and better flame retardancy (UL-94 VTM-0 vs. VTM-1 with dropping seriously) than the thermoset of OPE-2St. To verify the practicability of VT-OPE for copper-clad laminate, a laboratory process was also performed to prepare a copper-clad laminate, which shows a high peeling strength with copper foil (5.5 lb/in), high thermal reliability with a solder dipping test at 288°C (>600 s), and the time for delamination of the laminate in thermal mech. anal. (TMA) at 288°C is over 60 min. This study involved multiple reactions and reactants, such as 4-Benzyloxyphenol (cas: 103-16-2COA of Formula: C13H12O2).

4-Benzyloxyphenol (cas: 103-16-2) belongs to ethers. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. 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.COA of Formula: C13H12O2

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Preparation of biomass-based gas separation membranes from biochar residue obtained by depolymerization of lignin with ZSM-5 to promote a circular bioeconomy was written by He, Dongpo;Xu, Jingyu;Yang, Yingying;Zhu, Hongwei;Yu, Mengtian;Li, Shengnan;Xu, Shuangping;Zhou, Jinghui;Wang, Xing. And the article was included in International Journal of Biological Macromolecules in 2022.Synthetic Route of C9H12O3 The following contents are mentioned in the article:

Reuse of biochar residues after lignin degradation will not only save costs but also reduce the pollution, protect and improve the environment. In this study, biochar residue (BR) after peanut shell lignin selective depolymerization on ZSM-5 were recycled, and characterized by SEM, surface area and pore size distribution analyzers, TGA. Subsequently, a series of hybrid matrix membranes were prepared using Et cellulose as the matrix and biochar residue after depolymerization under different reaction conditions as the filler.separation performance of BR/EC membranes for CO₂/CH₄ mixed gas and CO₂/N₂ mixed gas was measured. The results showed that the gas separation membranes prepared with biochar residue (3 h, 300°C) as filler had good gas separation characteristics. The resulting mixed-matrix membrane exhibited a permeability of 66.00 Barrer for CO₂ and selectivities of 9.97 for CO₂/CH₄. Meanwhile, the resulting mixed-matrix membrane exhibited a permeability of 79.53 Barrer for CO₂ and selectivities of 20.01 for CO₂/N₂. Both exceed the upper limit of known pure EC membranes. Therefore, the use of biochar residue after ZSM-5 depolymerization as a filler for gas separation membranes is a feasible way. Furthermore, the membrane is well stabilized, proving its good potential for industrial applications. This study involved multiple reactions and reactants, such as 4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1Synthetic Route of C9H12O3).

4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1) belongs to ethers. 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 are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Synthetic Route of C9H12O3

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem