Tag: M.W=200-250

Saliner, Ana Gallegos published the artcileMolecular Quantum Similarity Analysis of Estrogenic Activity, Formula: C15H14O3, the publication is Journal of Chemical Information and Computer Sciences (2003), 43(4), 1166-1176, database is CAplus and MEDLINE.

The main objective of this study was to evaluate the capability of 120 aromatic chems. to bind to the human alpha estrogen receptor (hERα) by the use of quantum similarity methods. The exptl. data were segregated into two categories, i.e., those compounds with and without estrogenicity activity (active and inactive). To identify potential ligands, semiquant. structure-activity relationships were developed for the complete set correlating the presence or lack of binding affinity to the estrogen receptor with structural features of the mols. The structure-activity relationships were based upon mol. similarity indexes, which implicitly contain information related to changes in the electron distributions of the mols., along with indicator variables, accounting for several structural features. In addition, the whole set was split into several chem. classes for modeling purposes. Models were validated by dividing the complete set into several training and test sets to allow for external predictions to be made.

Journal of Chemical Information and Computer Sciences published new progress about 50670-76-3. 50670-76-3 belongs to esters-buliding-blocks, auxiliary class Benzene,Phenol,Ester, name is Ethyl 4′-hydroxy-[1,1′-biphenyl]-4-carboxylate, and the molecular formula is C15H14O3, Formula: C15H14O3.

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

Angele-Martinez, Carlos published the artcilePolyphenol effects on CuO-nanoparticle-mediated DNA damage, reactive oxygen species generation, and fibroblast cell death, Name: Propyl 3,4,5-trihydroxybenzoate, the publication is Toxicology In Vitro (2022), 105252, database is CAplus and MEDLINE.

The ability of ten polyphenolic antioxidants to prevent CuO nanoparticle (NPCuO) and H2O2-mediated DNA damage and cytotoxicity was investigated. Five of the polyphenols (MEPCA, PREGA, MEGA, ECG, and EGCG) prevent NPCuO/H2O2-mediated DNA damage (IC50 values of 7.5-800μM), three have no effect (PCA, VA, and EC), and two (GA and EGC) result in increased DNA damage. Most polyphenols had similar antioxidant/prooxidant activity in the presence of NPCuO or free copper ions. ESR (EPR) spectroscopy of reactive oxygen species (ROS) generated by NPCuO/H2O2 in the presence of representative polyphenols correlate with results of DNA damage studies: in the presence of NPCuO/H2O2, MEPCA prevents ROS formation, VA has no effect on ROS levels, and EGC increases ROS levels. EPR results with CuO nanoparticles washed to remove dissolved copper in solution (wCuO) in the presence of H2O2/ascorbate suggest that MEPCA prevents ROS formation on the nanoparticle surface in addition to preventing ROS formation from dissolved copper. In mouse fibroblast (L929) cells, combining NPCuO with H2O2 results in significantly greater cytotoxicity than observed for either component alone. After 3 h incubation with MEPCA or MEGA, the viability loss in L929 cells induced by NPCuO/H2O2 challenge was significantly rescued at physiol. relevant polyphenol levels (1μM). These studies show that polyphenols can protect DNA and inhibit cytotoxicity generated by NPCuO under oxidative stress conditions.

Toxicology In Vitro published new progress about 121-79-9. 121-79-9 belongs to esters-buliding-blocks, auxiliary class Natural product, name is Propyl 3,4,5-trihydroxybenzoate, and the molecular formula is C10H12O5, Name: Propyl 3,4,5-trihydroxybenzoate.

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

Hu, Chenghong published the artcileEster Oils Prepared from Fully Renewable Resources and Their Lubricant Base Oil Properties, Product Details of C10H12O5, the publication is ACS Omega (2021), 6(25), 16343-16355, database is CAplus and MEDLINE.

The work reports on the physicochem. and tribol. properties of gallate ester oils prepared from fully renewable resources, such as gallic acid and fatty acids. The ester structures were identified by proton NMR spectroscopy (¹H NMR), carbon NMR spectroscopy (¹³C NMR) and high-resolution mass spectra (HRMS) data. The d. at 20°C (d₂₀), kinematic viscosity (KV), viscosity index (VI), pour point (PP), flash point (FP), thermal and oxidative stabilities, friction-reducing and antiwear properties of gallate ester oils were evaluated. The tribol. properties of gallate ester oils as lubricants for steel, copper, and aluminum tribo-pairs can be compared with those of the com. available lubricating oil tris(2-ethylhexyl) trimellitate (Phe-3C_i8), but their viscosity-temperature characteristics, thermal and oxidative stabilities are better than those of Phe-3C_i8. More importantly, they have much higher biodegradabilities than Phe-3C_i8. The study of the lubrication mechanism shows that the phys. and/or chem. adsorption film formed by gallate ester mols. between friction pairs is the key factor for them to obtain friction-reducing and antiwear properties.

ACS Omega published new progress about 121-79-9. 121-79-9 belongs to esters-buliding-blocks, auxiliary class Natural product, name is Propyl 3,4,5-trihydroxybenzoate, and the molecular formula is C10H12O5, Product Details of C10H12O5.

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

Lakshmi, Dhana published the artcileComputational Design and Preparation of MIPs for Atrazine Recognition on a Conjugated Polymer-Coated Microtiter Plate, Application In Synthesis of 3052-61-7, the publication is Industrial & Engineering Chemistry Research (2013), 52(39), 13910-13916, database is CAplus.

Herein, the authors present a technique for the coating of microplate wells with thin layers of cross-linked polymers, as demonstrated by the preparation of a small library of molecularly imprinted polymers (MIPs) imprinted with atrazine and the corresponding control polymers (NIPs). The composition of MIPs was based on the results of a computational screening using the SYBYL suite of mol. modeling software. The monomers giving the most favorable interaction energies in a virtual monomers screening were N,N’-methylene-bis-acrylamide, methacrylic acid, N-phenylethylene diamine methacrylamide (NPEDMA), and itaconic acid. The polymer library was prepared by surface grafting to a layer of poly-(NPEDMA), formed by oxidative polymerization in each of the microplate wells, after activation of the methacrylamide double bonds with a photochem. iniferter (benzyl N,N-diethyldithiocarbamate). MIPs and NIPs were prepared with each of the four functional monomers, cross-linked with ethylene glycol dimethacrylate, using template-monomer ratios of 1:1, 1:2, or 1:3. Binding of the template and its structural analogs (simizine and metribuzine) was assessed by LC-MS. The method is suitable for rapid screening and optimization of MIPs, is capable of automation, and uses a simple grafting protocol compatible with conventional MIP compositions The method not only can be used as a screening tool but could also form the basis of new MIP-based assays.

Industrial & Engineering Chemistry Research published new progress about 3052-61-7. 3052-61-7 belongs to esters-buliding-blocks, auxiliary class Amine,Benzene,Amide, name is Benzyl diethylcarbamodithioate, and the molecular formula is C12H17NS2, Application In Synthesis of 3052-61-7.

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

Piletska, Elena V. published the artcileMagnetic high throughput screening system for the development of nano-sized molecularly imprinted polymers for controlled delivery of curcumin, HPLC of Formula: 3052-61-7, the publication is Analyst (Cambridge, United Kingdom) (2015), 140(9), 3113-3120, database is CAplus and MEDLINE.

Curcumin is a versatile anti-inflammatory and anti-cancer agent known for its low bioavailability, which could be improved by developing materials capable of binding and releasing drug in a controlled fashion. The present study describes the preparation of magnetic nano-sized Molecularly Imprinted Polymers (nanoMIPs) for the controlled delivery of curcumin and their high throughput characterization using microtiter plates modified with magnetic inserts. NanoMIPs were synthesized using functional monomers chosen with the aid of mol. modeling. The rate of release of curcumin from five polymers was studied under aqueous conditions and was found to correlate well with the binding energies obtained computationally. The presence of specific monomers was shown to be significant in ensuring effective binding of curcumin and to the rate of release obtained. Characterization of the polymer particles was carried out using dynamic light scattering (DLS) technique and SEM in order to establish the relationship between irradiation time and particle size. The protocols optimized during this study could be used as a blueprint for the development of nanoMIPs capable of the controlled release of potentially any compound of interest.

Analyst (Cambridge, United Kingdom) published new progress about 3052-61-7. 3052-61-7 belongs to esters-buliding-blocks, auxiliary class Amine,Benzene,Amide, name is Benzyl diethylcarbamodithioate, and the molecular formula is C12H17NS2, HPLC of Formula: 3052-61-7.

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

Amin, Sk. Abdul published the artcileDevelopment of decision trees to discriminate HDAC8 inhibitors and non-inhibitors using recursive partitioning, Application of (Pivaloyloxy)methyl butyrate, the publication is Journal of Biomolecular Structure and Dynamics (2021), 39(1), 1-8, database is CAplus and MEDLINE.

Histone deacetylase 8 (HDAC8) is involved in malignancy. Overexpression of HDAC8 is correlated with various cancers. Design of selective HDAC8 inhibitors is always a challenging task to the chem. audiences. In this communication, a diverse set comprising large number of compounds are subjected to recursive partitioning (RP) anal. to develop decision trees to discriminate compounds into HDAC8 inhibitors (active) and non-inhibitors (inactive). Acquiring knowledge about the essential structural and physicochem. parameters can be useful in designing potential and selective HDAC8 inhibitors. Moreover, this work validates our previous results observed in Bayesian modeling study of this dataset.

Journal of Biomolecular Structure and Dynamics published new progress about 122110-53-6. 122110-53-6 belongs to esters-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Ester,Inhibitor, name is (Pivaloyloxy)methyl butyrate, and the molecular formula is C10H18O4, Application of (Pivaloyloxy)methyl butyrate.

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

Shamout, Fadi; Monaco, Alessandra; Yilmaz, Gokhan; Becer, Caglar Remzi; Hartmann, Laura published the artcile< Synthesis of Brush-Like Glycopolymers with Monodisperse, Sequence-Defined Side Chains and Their Interactions with Plant and Animal Lectins>, Application In Synthesis of 71195-85-2, the main research area is glycopolymer lectin interaction; brush polymers; glycopolymers; lectins; multivalency; sequence-defined.

The synthesis of brush glycopolymers mimicking the architecture of proteoglycans is achieved by grafting sequence-defined glycooligomers derived from solid-phase polymer synthesis onto a poly(active ester) scaffold. This approach gives access to a first library of brush glycopolymers with controlled variations in the degree of branching and number of carbohydrate ligands per branch. When studying lectin binding of linear and brush glycopolymers to lectins Con A (ConA), dendritic cell-specific intercellular adhesion mol.-3-grabbing non-integrin (DC-SIGN), and mannose-binding lectin (MBL), different preferences are observed with MBL showing higher binding to linear glycopolymer and ConA and DC-SIGN favoring brush glycopolymers. This finding suggests that the architecture of polymeric glycan mimetics affects binding to lectins not only in terms of creating higher avidity but potentially also selectivity ligands.

Macromolecular Rapid Communications published new progress about Dendritic cell. 71195-85-2 belongs to class esters-buliding-blocks, and the molecular formula is C9H3F5O2, Application In Synthesis of 71195-85-2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Li, Xiaohui; Mutlu, Hatice; Fengler, Christian; Wilhelm, Manfred; Theato, Patrick published the artcile< Dual-faced borax mediated synthesis of self-healable hydrogels merging dynamic covalent bonding and micellization>, Quality Control of 71195-85-2, the main research area is self healing hydrogel borax thiol ene click reaction micellization; mech property.

Intrinsic self-healing hydrogels with excellent mech. properties are still difficult to achieve. Here, we presented a facile method to integrate dynamic boronate ester bonds and Pluronic F127 (PF127) micelle crosslinks into one hydrogel system via a borax catalyzed thiol-ene click reaction and borax-diol chem. The hydrogel was capable of elongating up to 340% and self-healing approx. 90% of its initial stress within 24 h. Moreover, the hydrogel could endure a compressive strain of 80% without fracture, and exhibited excellent shape recovery and fatigue resistance ability as determined by the cyclic compressive loading-unloading test at 60% strain, providing a new facile route to design multifunctional hydrogels with spontaneous self-healing ability, good stretchability and excellent compressive properties.

Polymer Chemistry published new progress about Click chemistry. 71195-85-2 belongs to class esters-buliding-blocks, and the molecular formula is C9H3F5O2, Quality Control of 71195-85-2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Schierle, Simone; Chaikuad, Apirat; Lillich, Felix F.; Ni, Xiaomin; Woltersdorf, Stefano; Schallmayer, Espen; Renelt, Beatrice; Ronchetti, Riccardo; Knapp, Stefan; Proschak, Ewgenij; Merk, Daniel published the artcile< Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics>, Formula: C9H7F3O2, the main research area is oxaprozin analog RXR agonist pharmacokinetic SAR.

The retinoid X receptors (RXR) are ligand-activated transcription factors involved in multiple regulatory networks as universal heterodimer partners for nuclear receptors. Despite their high therapeutic potential in many pathologies, targeting of RXR has only been exploited in cancer treatment as the currently available RXR agonists suffer from exceptional lipophilicity, poor pharmacokinetics (PK), and adverse effects. Aiming to overcome the limitations and to provide improved RXR ligands, we developed a new potent RXR ligand chemotype based on the nonsteroidal anti-inflammatory drug oxaprozin. Systematic structure-activity relationship anal. enabled structural optimization toward low nanomolar potency similar to the well-established rexinoids. Cocrystal structures of the most active derivatives demonstrated orthosteric binding, and in vivo profiling revealed superior PK properties compared to current RXR agonists. The optimized compounds were highly selective for RXR activation and induced RXR-regulated gene expression in native cellular and in vivo settings suggesting them as excellent chem. tools to further explore the therapeutic potential of RXR.

Journal of Medicinal Chemistry published new progress about Crystal structure. 2557-13-3 belongs to class esters-buliding-blocks, and the molecular formula is C9H7F3O2, Formula: C9H7F3O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

De Vrieze, Jana; Van Herck, Simon; Nuhn, Lutz; De Geest, Bruno G. published the artcile< Design of pH-degradable polymer-lipid amphiphiles using a ketal-functionalized RAFT chain transfer agent>, Formula: C9H3F5O2, the main research area is pH polymer lipid amphiphile ketal RAFT chain transfer agent; amphiphiles; degradability; ketal; lipid conjugation; reversible addition-fragmentation chain transfer.

Conjugation of small mol. drug to lipid-polymer amphiphiles is a powerful strategy to alter the pharmacokinetic profile of these mols. by promoting binding to albumin or other serum mols. Incorporation of a responsive linker between the lipid anchor and the polymer chain can be of interest to avoid indefinite binding of the conjugates to hydrophobic pockets of serum proteins or phospholipid membranes when reaching a target cell or tissue. Here, the synthesis of pH-sensitive lipid-polymer conjugates by reversible addition-fragmentation chain transfer (RAFT) polymerization using a RAFT chain transfer agent that is equipped with a pH-sensitive ketal bond between a cholesterol moiety and the trithiocarbonate RAFT chain transfer group is reported. It is demonstrated that in native form these conjugates exhibit a high affinity to albumin and cell membranes but loose this ability in response to a mild acidic trigger in aqueous medium.

Macromolecular Rapid Communications published new progress about Albumins Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 71195-85-2 belongs to class esters-buliding-blocks, and the molecular formula is C9H3F5O2, Formula: C9H3F5O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics