Month: October 2022

Han, Xu; Song, Ning; Saidahmatov, Abdusaid; Wang, Peipei; Wang, Yong; Hu, Xiaobei; Kan, Weijuan; Zhu, Wei; Gao, Lixin; Zeng, Mingjie; Wang, Yujie; Li, Chunpu; Li, Jia; Liu, Hong; Zhou, Yubo; Wang, Jiang published the artcile< Rational Design and Development of Novel CDK9 Inhibitors for the Treatment of Acute Myeloid Leukemia>, Recommanded Product: 3-Aminocyclohexanol, the main research area is acute myeloid leukemia CDK9 inhibitors antiproliferative activity bioavailability SAR.

CDK9 is an essential drug target correlated to the development of acute myeloid leukemia (AML). Starting from the hit compound 10, which was discovered through a screening of our inhouse compound library, the structural modifications were carried out based on the bioisosterism and scaffold hopping strategies. Consequently, compound 37 (I) displayed the optimal CDK9 inhibitory activity with an IC50 value of 5.41 nM, which was nearly 1500-fold higher than compound 10. In addition, compound 37 exhibited significant antiproliferative activity in broad cancer cell lines. Further investigation of in vivo properties demonstrated that compound 37 could be orally administrated with an acceptable bioavailability (F = 33.7%). In MV-4-11 s.c. xenograft mouse model, compound 37 (7.5 mg/kg) could significantly suppress the tumor progression with a T/C value of 27.80%. Compound 37 represents a promising lead compound for the development of a novel class of CDK9 inhibitors for the treatment of acute myeloid leukemia.

Journal of Medicinal Chemistry published new progress about Acute myeloid leukemia. 6850-39-1 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H13NO, Recommanded Product: 3-Aminocyclohexanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Das, Sabuj Kanti; Bhanja, Piyali; Kundu, Sudipta K.; Mondal, Saptarsi; Bhaumik, Asim published the artcile< Role of Surface Phenolic-OH Groups in N-Rich Porous Organic Polymers for Enhancing the CO2 Uptake and CO2/N2 Selectivity: Experimental and Computational Studies>, Electric Literature of 4396-13-8, the main research area is surface phenolic porous carbon dioxide polyamine aminoplast; CO2 uptake; N-rich porous surface; phenolic-OH groups; porous organic polymers; selective CO2/N2 adsorption.

Design and successful synthesis of phenolic-OH and amine-functionalized porous organic polymers as adsorbent for postcombustion CO2 uptake from flue gas mixtures along with high CO2/N2 selectivity is a very demanding research area in the context of developing a suitable adsorbent to mitigate greenhouse gases. Herein, we report three triazine-based porous organic polymers TrzPOP-1, -2, and -3 through the polycondensation of two triazine rings containing tetraamine and three dialdehydes. These porous organic polymers possess high Brunauer-Emmett-Teller (BET) surface areas of 995, 868, and 772 m2 g-1, resp. Out of the three materials, TrzPOP-2 and TrzPOP-3 contain addnl. phenolic-OH groups along with triazine moiety and secondary amine linkages. At 273 K, TrzPOP-1, -2, and -3 displayed CO2 uptake capacities of 6.19, 7.51, and 8.54 mmol g-1, resp., up to 1 bar pressure, which are considerably high among all porous polymers reported till date. Despite the lower BET surface area, TrzPOP-2 and TrzPOP-3 containing phenolic-OH groups showed higher CO2 uptakes. To understand the CO2 adsorption mechanism, we have further performed the quantum chem. studies to analyze noncovalent interactions between CO2 mols. and different polar functionalities present in these porous polymers. TrzPOP-1, -2, and -3 have the capability of selective CO2 uptake over that of N2 at 273 K with the selectivity of 61:1, 117:1, and 142:1 by using the initial slope comparing method, along with 108.4, 140.6, and 167.4 by using ideal adsorbed solution theory (IAST) method, resp. On the other hand, at 298 K, the calculated CO2/N2 selectivities in the initial slope comparing method for TrzPOP-1, -2, and -3 are 27:1, 72:1, and 96:1, whereas those using IAST method are 42.1, 75.7, and 94.5, resp. Cost effective and scalable synthesis of these porous polymeric materials reported herein for selective CO2 capture has a very promising future for environmental clean-up.

ACS Applied Materials & Interfaces published new progress about Activation energy. 4396-13-8 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H6O5, Electric Literature of 4396-13-8.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Cabeza, Javier A.; Fernandez-Colinas, Jose M.; Garcia-Alvarez, Joaquin; Garcia-Alvarez, Pablo; Laglera-Gandara, Carlos J.; Ramos-Martin, Marina published the artcile< Dipyrromethane-Based PGeP Pincer Germyl Rhodium Complexes>, SDS of cas: 403-41-8, the main research area is crystal structure mol dipyrromethane pincer germyl rhodium complex preparation; dipyrromethane pincer germyl rhodium complex hydroboration catalyst styrene catecholborane; PGeP pincers; germylenes; hydroboration; pincer complexes; rhodium.

A family of germyl rhodium complexes derived from the PGeP germylene 2,2′-bis(di-isopropylphosphinylmethyl)-5,5′-dimethyldipyrromethane-1,1′-diylgermanium(II), Ge(pyrmPiPr2)2CMe2 (1), has been prepared Germylene 1 reacted readily with [RhCl(PPh3)3] and [RhCl(cod)(PPh3)] (cod=1,5-cyclooctadiene) to give, in both cases, the PGeP-pincer chloridogermyl rhodium(I) derivative [Rh{κ3P,Ge,P-GeCl(pyrmPiPr2)2CMe2}(PPh3)] (2). Similarly, the reaction of 1 with [RhCl(cod)(MeCN)] afforded [Rh{κ3P,Ge,P-GeCl(pyrmPiPr2)2CMe2}(MeCN)] (3). The methoxidogermyl and methylgermyl rhodium(I) complexes [Rh{κ3P,Ge,P-GeR(pyrmPiPr2)2CMe2}(PPh3)] (R=OMe, 4; Me, 5) were prepared by treating complex 2 with LiOMe and LiMe, resp. Complex 5 readily reacted with CO to give the carbonyl rhodium(I) derivative [Rh{κ3P,Ge,P-GeR(pyrmPiPr2)2CMe2}(CO)] (6), with HCl, HSnPh3 and Ph2S2 rendering the pentacoordinate methylgermyl rhodium(III) complexes [RhHX{κ3P,Ge,P-GeMe(pyrmPiPr2)2CMe2}] (X=Cl, 7; SnPh3, 8) and [Rh(SPh)2{κ3P,Ge,P-GeMe(pyrmPiPr2)2CMe2}] (9), resp., and with H2 to give the hexacoordinate derivative [RhH2{κ3P,Ge,P-GeMe(pyrmPiPr2)2CMe2}(PPh3)] (10). Complexes 3 and 5 are catalyst precursors for the hydroboration of styrene, 4-vinyltoluene and 4-vinylfluorobenzene with catecholborane under mild conditions.

Chemistry – A European Journal published new progress about Crystal structure. 403-41-8 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H9FO, SDS of cas: 403-41-8.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Tyula, Yunes Abbasi; Zabardasti, Abedien; Goudarziafshar, Hamid; Kucerakova, Monika; Dusek, Michal published the artcile< A new supramolecular zinc(II) complex containing 4-biphenylcarbaldehyde isonicotinoylhydrazone ligand: Nanostructure synthesis, catalytic activities and Hirshfeld surface analysis>, Product Details of C8H10OS, the main research area is Hirshfeld surface analysis intermol interaction zinc biphenyl carboxaldehyde complex; sulfide selective oxidation sulfoxide preparation zinc biphenyl carboxaldehyde catalyst; crystal structure zinc dibromo biphenyl carboxaldehyde complex preparation.

A new potentially tridentate hydrazone ligand, 4-biphenylcarbaldehyde isonicotinoylhydrazone (4-bpinh), was prepared by the condensation of biphenyl-4-carboxaldehyde with isonicotinic acid hydrazide. Then, its nano-sized and single crystal of zinc complex were synthesized using sonochem. and heat gradient methods, resp. The structure of complex, [Zn(4-bpinh)2Br2] (1), was determined by single-crystal x-ray diffraction, FTIR, and elemental anal., and the nano-structure of complex was characterized by FTIR, XRD, and SEM. The single crystal x-ray structure of complex showed that the metal center has a distorted tetrahedral geometry and the hydrazone ligand acts as monodentate trough the pyridyl N atom. Moreover, the anal. of crystal structures indicates the existence of intermol. interactions such as N/C-H···Br/O, N/C-H···π, and π···π stacking in the stabilization of complex structure which finally gave the three-dimensional supramol. structure. Also, the impact of this interactions was more studied using Hirshfeld surface anal. and corresponding 2D fingerprint plots. Furthermore, the catalytic activity of 1 was studied in the selective oxidation of various sulfides to corresponding sulfoxides using hydrogen peroxide as the oxidative agent.

Applied Organometallic Chemistry published new progress about Crystal structure. 699-12-7 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H10OS, Product Details of C8H10OS.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Eissa, Ibrahim H.; Alesawy, Mohamed S.; Saleh, Abdulrahman M.; Elkaeed, Eslam B.; Alsfouk, Bshra A.; El-Attar, Abdul-Aziz M. M.; Metwaly, Ahmed M. published the artcile< Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2'-o-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs>, Recommanded Product: Calcium folinate, the main research area is SARSCoV2 nsp16 nsp10 complex inhibitor in silico mol docking; FDA approved drugs; MD simulations; MMPBSA; SARS-CoV-2 nsp16-nsp10 2′-o-methyltransferase; molecular docking; molecular fingerprints; structural similarity.

As a continuation of our earlier work against SARS-CoV-2, seven FDA-approved drugs were designated as the best SARS-CoV-2 nsp16-nsp10 2′-o-methyltransferase (2’OMTase) inhibitors through 3009 compounds The in silico inhibitory potential of the examined compounds against SARS-CoV-2 nsp16-nsp10 2′-o-methyltransferase (PDB ID: (6W4H) was conducted through a multi-step screening approach. At the beginning, mol. fingerprints experiment with SAM (S-Adenosylmethionine), the co-crystallized ligand of the targeted enzyme, unveiled the resemblance of 147 drugs. Then, a structural similarity experiment recommended 26 compounds Therefore, the 26 compounds were docked against 2’OMTase to reveal the potential inhibitory effect of seven promising compounds (Protirelin, (1187), Calcium folinate (1913), Raltegravir (1995), Regadenoson (2176), Ertapenem (2396), Methylergometrine (2532), and Thiamine pyrophosphate hydrochloride (2612)). Out of the docked ligands, Ertapenem (2396) showed an ideal binding mode like that of the co-crystallized ligand (SAM). It occupied all sub-pockets of the active site and bound the crucial amino acids. Accordingly, some MD simulation experiments (RMSD, RMSF, Rg, SASA, and H-bonding) have been conducted for the 2’OMTase-Ertapenem complex over 100 ns. The performed MD experiments verified the correct binding mode of Ertapenem against 2’OMTase exhibiting low energy and optimal dynamics. Finally, MM-PBSA studies indicated that Ertapenem bonded advantageously to the targeted protein with a free energy value of -43 KJ/mol. Furthermore, the binding free energy anal. revealed the essential amino acids of 2’OMTase that served pos. to the binding. The achieved results bring hope to find a treatment for COVID-19 via in vitro and in vivo studies for the pointed compounds

Molecules published new progress about Antiviral agents. 1492-18-8 belongs to class alcohols-buliding-blocks, and the molecular formula is C20H21CaN7O7, Recommanded Product: Calcium folinate.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Li, Hao; Jilili, Yikelamu; Zhen, Weijun; Zhao, Ling published the artcile< Preparation, performance and structure-properties relationship of poly(lactic acid)/modified saponite nanocomposites based on thiol-ene click chemistry>, Category: alcohols-buliding-blocks, the main research area is structure property relationship polylactic acid modified saponite nanocomposite.

Saponite (SA)-mercaptopropyl polyhedral oligomeric silsesquioxane (POSS-SH) grafted poly (L-lactic acid) (SA-POSS-PLLA) was synthesized by thiol-ene click chem. SA-POSS-PLLA was characterized by Fourier transform IR spectroscopy and XPS. When 0.3 wt% SA-POSS-PLLA was used as a modifier in poly(lactic acid) (PLA), the impact strength and elongation at break of PLA/SA-POSS-PLLA nanocomposites were increased by 1.73 times and 4.25 times compared with pure PLA, resp. The differential scanning calorimeter anal. showed that the crystallinity of PLA/SA-POSS-PLLA nanocomposites was increased from 7.74% to 30.32%. The addition of SA-POSS-PLLA increased the crystallization rate of PLA and significantly reduced the grain size of PLA, which also was proved by polarization optical microscopy anal. Rheonaut technol. for simultaneous rheometry and FTIR demonstrated that the reason why the addition of SA-POSS-PLLA nanoparticles accelerated the crystallization rate of PLA was that SA-POSS-PLLA nanoparticles promoted the adjustment of C-O-C structure and -CH3 group in the main mol. chain of PLA.

Polymer-Plastics Technology and Materials published new progress about Binding energy. 627-27-0 belongs to class alcohols-buliding-blocks, and the molecular formula is C4H8O, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Waiba, Satyadeep; Jana, Sayan K.; Jati, Ayan; Jana, Akash; Maji, Biplab published the artcile< Manganese complex-catalysed α-alkylation of ketones with secondary alcohols enables the synthesis of β-branched carbonyl compounds>, Computed Properties of 403-41-8, the main research area is aryl ketone secondary alc manganese complex alkylation; carbonyl compound preparation.

Herein, β-branched carbonyl compounds were synthesized via the α-alkylation of ketones with secondary alcs. under “”borrowing hydrogen”” catalysis. A wide range of secondary alcs., including various cyclic, acyclic, sym., and unsym. alcs., was successfully applied under the developed reaction conditions. A manganese(I) complex bearing a phosphine-free multifunctional ligand catalyzed the reaction and produced water as the sole byproduct.

Chemical Communications (Cambridge, United Kingdom) published new progress about Alkylation. 403-41-8 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H9FO, Computed Properties of 403-41-8.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Takenaka, Ikuo Risa; Fujimura, Koji; Narukami, Shoji; Sasaki, Tomohiro; Maeda, Tsuneaki published the artcile< Quantitative determination of 2-ethyl-1-hexanol, texanol and TXIB in in-door air using a solid-phase extraction-type collection device followed by gas chromatography-mass spectrometry>, Product Details of C8H18O, the main research area is ethyl hexanol texanol TXIB air solid phase extraction GCMS; Semi-volatile organic compounds; gas chromatography–mass spectrometry; sample preparation; sick house syndrome.

In this study, in-door air semi-volatile organic compounds (SVOCs) including 2-ethyl- 1-hexanol, 2,2,4-trimethyl-1,3- pentanediol monoisobutyrate (texanol). and 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (T M ), which are scheduled for adding as regulated compounds concerning indoor air reference values in Japan, were quant. extracted using a solid-phase extraction-type collection device, followed by sensitively determined by gas chromatog.-mass spectrometry. The developed method has shown a good extraction recovery up to an air sampling volume of 900 L. The extracted analytes were quant. and rapidly eluted by 7 mL of acetone. The limit of quantification of the analytes were 0.7, 2.1 and 0.2 ng L-1 in air sample at a sampling volume of 300 mL without any concentration of a desorption solvent. The developed method was applied to simultaneous determinations of the investigated target analytes and phthalate esters in real indoor air samples.

Analytical Sciences published new progress about Air analysis. 104-76-7 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H18O, Product Details of C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Eriksson, A.; Nyholm, L. published the artcile< Coulometric and spectroscopic investigations of the oxidation and reduction of some azosalicylic acids at glassy carbon electrodes>, Safety of Sodium 5,5′-(diazene-1,2-diyl)bis(2-hydroxybenzoate), the main research area is coulometry spectroscopy oxidation reduction azosalicylic acid glassy carbon electrode.

Constant potential coulometry in combination with cyclic voltammetry, UV-visible, 1H and 13C NMR spectroscopy were used to identify the oxidation and reduction products for some structurally similar azosalicylic acids, including the azosalicylic drugs Sulfasalazine and Olsalazine. The experiments were carried out in aqueous solutions at pH 4.5 to 10.0. Voltammetric and UV-visible spectroscopic comparisons involving standard substances confirm that all compounds studied, except 4,4′-azobis[2-hydroxybenzoic acid], are reduced in an overall four-electron process to their corresponding amines. For 4,4′-azobis[2-hydroxybenzoic acid], the reduction involves only two electrons and most likely gives rise to the corresponding hydrazo compound The oxidations of 3,3′-azobis[6-hydroxybenzoic acid] (Olsalazine), 3,3′-azoxybis[6-hydroxybenzoic acid] and 2-hydroxy-5-[(3′-carboxy-2′-hydroxyphenyl)azo]benzoic acid involve an initial two-electron step. Based on UV and NMR spectroscopic data, probably the oxidation of 3,3′-azobis-[6-hydroxybenzoic acid] gives rise to a 2,2′-dicarboxy-1,4-dibenzoquinone azine.

Electrochimica Acta published new progress about Coulometry. 6054-98-4 belongs to class alcohols-buliding-blocks, and the molecular formula is C14H8N2Na2O6, Safety of Sodium 5,5′-(diazene-1,2-diyl)bis(2-hydroxybenzoate).

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Nikoorazm, Mohsen; Ghorbani, Farshid; Ghorbani-Choghamarani, Arash; Erfani, Zahra published the artcile< Nickel Schiff base complex anchored on Fe3O4@MCM-41 as a novel and reusable magnetic nanocatalyst and its application in the oxidation of sulfides and oxidative coupling of thiols using H2O2>, HPLC of Formula: 699-12-7, the main research area is schiff base complex reusable magnetic nanocatalyst; sulfoxide preparation sulfide oxidation disulfide preparation thiol oxidative coupling.

A novel and reusable nanocatalyst was synthesized by anchoring a nickel Schiff base complex onto Fe3O4@MCM-41 (Fe3O4@MCM-41@Ni-P2C) and characterization was accomplished with Fourier transform IR spectroscopy (FT-IR), thermogravimetric anal. (TGA), powder X-ray diffraction (XRD), vibrating sample magnetometry (VSM), transmission electron microscopy (TEM), SEM (SEM) and at. absorption spectroscopy (AAS) techniques. This catalytic system was efficiently used for oxidation of sulfides to sulfoxides and oxidative coupling of thiols to corresponding disulfides using H2O2 as green oxidant at room temperature These reactions were carried out in a green solvent (ethanol) and/or under solvent-free conditions with short reaction time, complete selectivity and very high conversion under mild reaction conditions. More importantly, separation and recycling of this magnetic catalyst can be easily done through a simple and low cost magnetic separation process.

Phosphorus, Sulfur and Silicon and the Related Elements published new progress about Disulfides Role: SPN (Synthetic Preparation), PREP (Preparation). 699-12-7 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H10OS, HPLC of Formula: 699-12-7.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts