Tag: M.W=100-150

Zhang, Jing published the artcileDesign, Synthesis, and Structure-Activity Relationship Study of Pyrazolones as Potent Inhibitors of Pancreatic Lipase, Product Details of C6H10O3, the publication is ChemMedChem (2021), 16(10), 1600-1604, database is CAplus and MEDLINE.

In this study, a series of pyrazolones was synthesized, and their inhibitory effects against pancreatic lipase (PL) were assayed by using 4-methylumbelliferyl oleate (4-MUO) as optical substrate for PL. Comprehensive structure-activity relationship anal. of these pyrazolones led us to design and synthesize a novel compound I as a potent mixed-competitive inhibitor of PL (IC₅₀=0.30μM). In addition, compound I displayed some selectivity over other known serine hydrolases. A mol. docking study for compound I demonstrated that the inhibitory activity of compound I towards PL could be attributed to the π-π interactions of 2-naphthyl unit and hydrophobic interactions of Ph moiety with the active site of PL. Thus, compound I could serve as promising lead compound for the development of more efficacious and selective pyrazolones-type PL inhibitors for biomedical applications.

ChemMedChem published new progress about 30414-53-0. 30414-53-0 belongs to esters-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Ketone,Ester, name is Methyl 3-oxovalerate, and the molecular formula is C11H21BF4N2O2, Product Details of C6H10O3.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Lei, Jun published the artcileTaming metabolic competition via glycolysis inhibition for safe and potent tumor immunotherapy, Computed Properties of 624-49-7, the publication is Biochemical Pharmacology (Amsterdam, Netherlands) (2022), 115153, database is CAplus and MEDLINE.

Metabolic competition between tumors and T cells is fierce in the tumor microenvironment (TME). Tumors usually exhaust glucose and accumulate lactic acid in TME. Nutrient deprivation and lactic acid accumulation in TME blunt T cell functions and antitumor immune responses. Here, we reported that glycolysis-related genes were upregulated in melanoma patients with weak immune responses and T cell poorly infiltrated tumors of BRCA and COAD patients. Di-Me fumarate (DMF), a GAPDH inhibitor, which is FDA proved to treat autoimmune diseases was identified to promote oxidative pentose phosphate pathway through glucose-6-phosphate dehydrogenase (G6PD) but to suppress aerobic glycolysis and oxidative phosphorylation in tumor cells. Addnl., DMF normalized metabolic competition between tumors and T cells, thus potentiate antitumor responses of tumor infiltrating CD8+ T lymphocytes (TILs). Moreover, DMF optimized the efficiency of immune checkpoint therapy and interleukin-2 (IL-2) therapy while eliminating severe toxicity induced by IL-2 therapy. This study indicates a novel clin. feasible therapy strategy aiming shared metabolic pathway of tumors and T cells for effective and less toxic tumor immunotherapy.

Biochemical Pharmacology (Amsterdam, Netherlands) published new progress about 624-49-7. 624-49-7 belongs to esters-buliding-blocks, auxiliary class Inhibitor,Natural product, name is Dimethyl fumarate, and the molecular formula is C6H8O4, Computed Properties of 624-49-7.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Yu, Hai-Zhu published the artcileQuantum-Chemical Predictions of pK_a‘s of Thiols in DMSO, Related Products of esters-buliding-blocks, the publication is Journal of Physical Chemistry A (2014), 118(3), 606-622, database is CAplus and MEDLINE.

The deprotonation of thiols (on the S-H bond) is widely involved in organic and bio-organic reactions. With the aid of d. functional theory (DFT) calculations, the present study focuses on predicting the pK_a‘s of thiols. Efforts were first put in searching for an appropriate computational method. To achieve this goal, the accuracy of 13 different DFT functionals (i.e., B3LYP, BB1K, PBE, M06, M05, M06-2X, M06-L, M05-2X, TPSS, MPW1K, MPWB1K, MPW3LYP, TPSSLYP1W) and 6 different total electron basis sets (6-31G-(d), 6-31+G-(d), 6-31+G-(d,p), 6-311+G-(d,p), 6-311++G-(d,p), 6-311++G-(2df,2p)) (with DMSO solvent and SMD solvation model) were examined The M06-2X/6-311++G-(2df,2p) (M1) method was found to give the best performance in reproducing the reported 16 pK_a‘s of thiols, with a standard deviation (SD) of about 0.5 pK_a unit. Meanwhile, the M1 method was found to be excellent in reproducing the gas phase Gibbs free energies of 17 thiols, providing extra evidence for the reliability of the M1 method in treating thiol systems. On this basis, M1 was then used to predict the pK_a‘s of 291 thiols whose exptl. pK_a values remain unknown. Accordingly, the scope of pK_a‘s of different thiols was constructed.

Journal of Physical Chemistry A published new progress about 19788-49-9. 19788-49-9 belongs to esters-buliding-blocks, auxiliary class Thiol,Aliphatic hydrocarbon chain,Ester, name is Ethyl 2-mercaptopropanoate, and the molecular formula is C12H17NO2, Related Products of esters-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Wang, Fenfen published the artcileBioinspired Polyurethane Using Multifunctional Block Modules with Synergistic Dynamic Bonds, HPLC of Formula: 517-23-7, the publication is ACS Macro Letters (2021), 10(5), 510-517, database is CAplus and MEDLINE.

Nature embraces an intriguing strategy to create high-performance biomaterials, such as spider silk which presents an unparalleled combination of stiffness, tensile strength, and toughness via hierarchical structures. However, to fabricate synthetic polymers with such excellent properties remains a challenging task. Inspired by the integration of multiblock backbone and densely H-bonding assemblies in spider silk as well as the delicate iron-catecholate complexes in mussel byssus, we proposed a novel mol. design with multifunctional block modules to obtain polymer materials that exhibit excellent mech. property, self-healing ability, and reprocessability. It was achieved by introducing reversible iron-catechol (DOPA-Fe³⁺) crosslinks and quadruple H-bonds bearing 2-ureido-4-[1H]-pyrimidinone (UPy) dimers as multifunctional blocks into a segmented polyurethane backbone with urethane blocks and semicrystalline polycaprolactone (PCL) blocks. These two types of dynamic crosslinking knots served as the sacrificial bonds to dissipate energy efficiently under external stress burden, endowing the dual phys. crosslinked networks with increased toughness and breaking elongation. Moreover, the DOPA-Fe³⁺ complexes could increase the crystallization of PCL, leading to remarkably enhanced Young’s modulus and tensile strength. Solid-state NMR revealed the formation of quadruple H-bonds in UPy dimers and the presence of DOPA-Fe³⁺ complexes, which restricted the mobility of the mobile phase and enhanced the crystallinity of the PCL domain. This work provides a feasible way to develop bioinspired materials with self-healable and reprocessable features, in addition to balanced enhancement of both stiffness and toughness.

ACS Macro Letters published new progress about 517-23-7. 517-23-7 belongs to esters-buliding-blocks, auxiliary class Tetrahydrofuran,Ketone,Ester, name is 3-Acetyldihydrofuran-2(3H)-one, and the molecular formula is C5H10N2OS, HPLC of Formula: 517-23-7.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Wang, Jiu published the artcileTechnical improvement for synthesis of levofloxacin, Safety of Ethyl 3-(dimethylamino)acrylate, the publication is Guangzhou Huagong (2012), 40(9), 118-120, database is CAplus.

The levofloxacin process was optimized. Levofloxacin was prepared with 2,3,4,5-tetrafluorobenzoyl chloride as the starting material, by acylation, amination, and cyclization left oxyfluoride cyclization ester was obtained, and then Piperazine and left oxyfluoride cyclization ester condensation, after methylation by di-Me sulfate, hydrolysis, condensation. Comparing to the old process, Piperazine instead of N-methylpiperazine, process was improved with many advantages, such as improving the yield and quality of the product, reducing the cost, reducing environmental pollution, and tech. indicators in line with the CP2010 Levofloxacin requirements.

Guangzhou Huagong published new progress about 924-99-2. 924-99-2 belongs to esters-buliding-blocks, auxiliary class Alkenyl,Amine,Aliphatic hydrocarbon chain,Ester, name is Ethyl 3-(dimethylamino)acrylate, and the molecular formula is C13H11NO, Safety of Ethyl 3-(dimethylamino)acrylate.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Yu, Zhiqun published the artcileBronsted acid-catalyzed chlorination of aromatic carboxylic acids, Product Details of C7H13NO2, the publication is Phosphorus, Sulfur and Silicon and the Related Elements (2021), 196(8), 685-689, database is CAplus.

The chlorination of aromatic carboxylic acids with SOCl₂ has been effectively performed by reacting with a Bronsted acid as the catalyst. Based on this discovery, an efficient catalytic method that is cheaper than traditional catalytic methods was developed. 20 substrates were chlorinated offering excellent yields in a short reaction time. And the SOCl₂/Bronsted acid system has been used in a larger scale preparative reaction. A dual activation mechanism was proposed to prove the irreplaceable system of SOCl₂/Bronsted acid.

Phosphorus, Sulfur and Silicon and the Related Elements published new progress about 924-99-2. 924-99-2 belongs to esters-buliding-blocks, auxiliary class Alkenyl,Amine,Aliphatic hydrocarbon chain,Ester, name is Ethyl 3-(dimethylamino)acrylate, and the molecular formula is C6H5BN2O3, Product Details of C7H13NO2.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Matsumoto, Akira published the artcileCationic DABCO-Based Catalyst for Site-Selective C-H Alkylation via Photoinduced Hydrogen-Atom Transfer, Category: esters-buliding-blocks, the publication is ACS Catalysis (2022), 12(3), 2045-2051, database is CAplus.

A series of hydrogen-atom transfer (HAT) catalysts based on the readily available and tunable 1,4-diazabicyclo[2.2.2]octane (DABCO) structure was designed, and their photoinduced HAT catalysis ability was demonstrated. The combination of HAT catalyst with an acridinium-based organophotoredox catalyst enabled efficient and site-selective C-H alkylation of substrates ranging from unactivated hydrocarbons to complex mols. Notably, a HAT catalyst with addnl. substituents adjacent to a nitrogen atom further improved the site selectivity. Mechanistic studies suggested that the N-substituent of the catalyst played a crucial role, assisting in the generation of a dicationic aminium radical as an active species for the HAT process.

ACS Catalysis published new progress about 624-49-7. 624-49-7 belongs to esters-buliding-blocks, auxiliary class Inhibitor,Natural product, name is Dimethyl fumarate, and the molecular formula is C6H8O4, Category: esters-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Sato, Wakiro published the artcileMolecular-targeted therapeutic advancements for multiple sclerosis and eyes, Product Details of C6H8O4, the publication is Atarashii Ganka (2022), 39(2), 161-167, database is CAplus.

In this article, the author will explain the pathol. of multiple sclerosis (MS), findings on mol. targeted therapy against it, and macular edema, a side effect that should be noted due to therapeutic drugs. The author explained the pathophysiol. mechanism of MS, which has recently attracted attention, and topics related to new mol.-targeted drugs.

Atarashii Ganka published new progress about 624-49-7. 624-49-7 belongs to esters-buliding-blocks, auxiliary class Inhibitor,Natural product, name is Dimethyl fumarate, and the molecular formula is C6H8O4, Product Details of C6H8O4.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Liu, Ruizhe published the artcileUnraveling Sequence Effect on Glass Transition Temperatures of Discrete Unconjugated Oligomers, Recommanded Product: Dimethyl fumarate, the publication is Macromolecular Rapid Communications (2022), 43(4), 2100666, database is CAplus and MEDLINE.

Sequence plays a critical role in enabling unique properties and functions of natural biomols., which has promoted the rapid advancement of synthetic sequence-defined polymers in recent decades. Particularly, study of short chain sequence-defined oligomers (also called discrete oligomers) on their properties has become a hot topic. However, most studies have focused on discrete oligomers with conjugated structures. But unconjugated oligomers remain relatively underexplored. Three pairs of discrete oligomers with the same composition but different sequence for each pair are employed for studying their glass transition temperatures (T_gs). The resultant T_gs of sequenced oligomers in each pair are significantly different (up to 11.6°), attributable to variations in mol. packing as demonstrated by mol. dynamics and d. function theory simulations. Intermol. interaction has less impact on T_gs than intramol. interaction. The mechanistic study into 2 model dimers suggests that monomer sequence caused the difference in intramol. rotational flexibility of the sequenced oligomers. Despite having different monomer sequence and T_gs, the oligomers have very similar solubility parameters, which supports their potential use as effective oligomeric plasticizers to tune the T_gs of bulk polymer materials.

Macromolecular Rapid Communications published new progress about 624-49-7. 624-49-7 belongs to esters-buliding-blocks, auxiliary class Inhibitor,Natural product, name is Dimethyl fumarate, and the molecular formula is C6H8O4, Recommanded Product: Dimethyl fumarate.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Jordan, Allison LM published the artcileProgressive multifocal leukoencephalopathy in dimethyl fumarate-treated multiple sclerosis patients, HPLC of Formula: 624-49-7, the publication is Multiple Sclerosis Journal (2022), 28(1), 7-15, database is CAplus and MEDLINE.

Di-Me fumarate (DMF), a fumaric acid with antioxidant and immunomodulatory properties, is among the most commonly used oral therapies for relapsing multiple sclerosis (MS). Progressive multifocal leukoencephalopathy (PML) has been associated with several disease-modifying therapies (DMTs), including DMF in treating MS. We present detailed clin. characteristics of nine PML cases and show that the PML incidence in DMF-treated patients is 0.02 per 1000 patients. In addition to persistent severe lymphopenia, older age appears to be a potential risk for PML. However, younger patients without lymphopenia were also observed to develop PML. DMF-associated PML has occurred in patients with absolute lymphocyte counts (ALCs) above the guideline threshold, suggesting that changes in specific subsets might be more important than total ALC. Furthermore, since DMF has been found to decrease immune cell migration by decreasing the expression of adhesive mols., the cerebrospinal fluid (CSF) immune profile may also be useful for assessing PML risk in DMF-treated patients. This review provides an up-to-date assessment of PML cases occurring in DMF-treated patients and discusses other potential considerations in light of our current understanding of DMFs mechanism of action on the immune system in the periphery and in the central nervous system (CNS).

Multiple Sclerosis Journal published new progress about 624-49-7. 624-49-7 belongs to esters-buliding-blocks, auxiliary class Inhibitor,Natural product, name is Dimethyl fumarate, and the molecular formula is C6H8O4, HPLC of Formula: 624-49-7.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics