Month: November 2022

Browne, Elisse C. published the artcileSynthesis and effects of conjugated tocopherol analogues on peptide nucleic acid hybridisation, Product Details of C40H35N7O8, the publication is Organic & Biomolecular Chemistry (2013), 11(39), 6744-6750, database is CAplus and MEDLINE.

To the N-terminus of a nonamer peptide nucleic acid sequence, H-GCACGACTT-NH₂, was attached a number of lipophilic conjugate mols. including three synthetic tocopherol (vitamin E) analogs. Studies were then undertaken with complementary PNA and DNA sequences to explore the effects of the conjugates using the techniques of UV monitored melting curves and isothermal calorimetry. Duplex formation was observed when the benzopyran group of vitamin E was conjugated. However, in the presence of the phytyl chain of vitamin E, binding was found to be temperature dependent.

Organic & Biomolecular Chemistry published new progress about 186046-83-3. 186046-83-3 belongs to amides-buliding-blocks, auxiliary class Purine,Carboxylic acid,Amine,Benzene,Amide,Others,PNA,, name is 2-(N-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)ethyl)-2-(2-(((benzhydryloxy)carbonyl)amino)-6-oxo-5H-purin-9(6H)-yl)acetamido)acetic acid, and the molecular formula is C40H35N7O8, Product Details of C40H35N7O8.

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

Song, Xiaojie published the artcileGenipin cross-linked blue Lys-FA nanoparticles for targeted visible glioma cell staining and drug delivery, Computed Properties of 2418-95-3, the publication is Journal of Drug Delivery Science and Technology (2021), 102161, database is CAplus.

Design and fabrication of multifunctional nano-carrier is a promising tool in the field of nanomedicine for glioma theranostics. In this study, blue color nanoparticles with targeted tumor cell staining and drug delivery capabilities were simply fabricated by crosslinking lysine (Lys) and lysine-folic acid (Lys-FA) mixture with genipin as the crosslinking agent through a reversed microemulsion method. Doxorubicin (DOX) as the model drug was loaded through electrostatic interaction. The nanoparticles before (Lys-FA NPs) and after (Lys-FA/DOX NPs) loading of DOX were characterized by UV-visible (UV-Vis) spectroscopy, Fourier transform IR spectroscopy (FTIR), dynamic laser light scattering (DLS), transmission electron microscopy (TEM), and fluorescence spectroscopy. Ultimately, the glioma cell staining ability of Lys-FA NPs and cytotoxicity of Lys-FA/DOX NPs were tested in vitro. The results showed that the particle size of Lys-FA NPs can be tuned by adjusting the ratio of Lys to Lys-FA simply. The Lys-FA NPs exhibited dark blue and the blue color is stable under different pH values and temperatures The feature makes the staining glioma cell pellets visible to naked-eyes. The model drug DOX was loaded on Lys-FA NPs indicated by the increase of size and zeta potential, and change of optical properties. The DOX loaded on the Lys-FA NPs can be sustainedly released, other than burst release. Encouragingly, the Lys-FA NPs can deliver DOX into cells and dramatically reduce cell viability, as proved by U87 cell cytotoxicity anal. and confocal fluorescence imaging. In addition, the Lys-FA NPs (≤2.5 mg mL^-1) are nontoxic to CHO cells. In a short, the blue color Lys-FA NPs can visibly stain glioma cell pellets and deliver DOX into glioma cells, which can potentially be applied as a multifunctional nanocarrier for tumor imaging and drug delivery.

Journal of Drug Delivery Science and Technology published new progress about 2418-95-3. 2418-95-3 belongs to amides-buliding-blocks, auxiliary class Chiral,Carboxylic acid,Amine,Aliphatic hydrocarbon chain,Ester,Amino acide derivatives, name is H-Lys(Boc)-OH, and the molecular formula is C14H20BNO3, Computed Properties of 2418-95-3.

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

Abdelall, Eman K. A. published the artcileTrimethoxyphenyl containing compounds: Synthesis, biological evaluation, nitric oxide release, modeling, histochemical and histopathological studies, SDS of cas: 169590-42-5, the publication is Bioorganic Chemistry (2022), 105806, database is CAplus and MEDLINE.

Novel series of trimethoxy Ph containing chalcone 3, 5, 6, 7, pyrazoline 4a&b, 9a-h and pyrazole 10a&b scaffolds were designed and synthesized. They were characterized by spectral data and elemental analyses. All newly synthesized compounds were screened for their in vitro COX-1/COX-2 inhibitory activities and in vivo anti-inflammatory activity. All the target compounds showed COX-2 inhibitory activity over COX-1. Compound 5c was the most active derivative with higher COX-2 inhibitory activity (IC50 = 0.039μM) than celecoxib (IC50 = 0.045μM), and selectivity index value of 321.28 nearly equal to that of celecoxib (S.I. = 326.66). Four addnl. derivatives 5a, 6, 8b and 9f exhibited excellent COX-2 inhibitory activity (IC₅₀ = 0.041 – 0.049μM) if compared to the reference drug, celecoxib, with selectivity index values (S.I. = 230.61 – 278.05). Addnl., prolonged in vivo A. I activity was observed in compounds 9e, 9 g, 10a and 10b with % inhibition ranged from 33.21 to 44.52%, after 7 h from carrageenan injection. Compound 9e appeared normal without degeneration similar to celecoxib as resulted from histolopathogical study. Compounds containing NO releasing moieties, 7, 10a and 10b were assesses to overcome the gastrointestinal side effects. Mol. modeling study was operated and achieved a parallel correlation with in vitro COX-2 assay results. Pharmacokinetic study for all the prepared compounds was developed.

Bioorganic Chemistry published new progress about 169590-42-5. 169590-42-5 belongs to amides-buliding-blocks, auxiliary class Sulfamide,Immunology/Inflammation,COX, name is 4-(5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, and the molecular formula is C17H14F3N3O2S, SDS of cas: 169590-42-5.

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

Chen, Mei published the artcileJoint Tissues Amplify Inflammation and Alter Their Invasive Behavior via Leukotriene B₄ in Experimental Inflammatory Arthritis, Recommanded Product: [(2-Hexylcyclopentylidene)amino]thiourea, the publication is Journal of Immunology (2010), 185(9), 5503-5511, database is CAplus and MEDLINE.

Mechanisms by which mesenchymal-derived tissue lineages participate in amplifying and perpetuating synovial inflammation in arthritis have been relatively underinvestigated and are therefore poorly understood. Elucidating these processes is likely to provide new insights into the pathogenesis of multiple diseases. Leukotriene B₄ (LTB₄) is a potent proinflammatory lipid mediator that initiates and amplifies synovial inflammation in the K/BxN model of arthritis. We sought to elucidate mechanisms by which mesenchymal-derived fibroblast-like synoviocytes (FLSs) perpetuate synovial inflammation. We focused on the abilities of FLSs to contribute to LTB₄ synthesis and to respond to LTB₄ within the joint. Using a series of bone marrow chimeras generated from 5-lipoxygenase^-/- and leukotriene A₄ (LTA₄) hydrolase^-/- mice, we demonstrate that FLSs generate sufficient levels of LTB₄ production through transcellular metabolism in K/BxN serum-induced arthritis to drive inflammatory arthritis. FLSs-which comprise the predominant lineage populating the synovial lining-are competent to metabolize exogenous LTA₄ into LTB₄ ex vivo. Stimulation of FLSs with TNF increased their capacity to generate LTB₄ 3-fold without inducing the expression of LTA₄ hydrolase protein. Moreover, LTB₄ (acting via LTB₄ receptor 1) was found to modulate the migratory and invasive activity of FLSs in vitro and also promote joint erosion by pannus tissue in vivo. Our results identify novel roles for FLSs and LTB₄ in joints, placing LTB₄ regulation of FLS biol. at the center of a previously unrecognized amplification loop for synovial inflammation and tissue pathol.

Journal of Immunology published new progress about 321673-30-7. 321673-30-7 belongs to amides-buliding-blocks, auxiliary class Immunology/Inflammation,Scavenger receptor, name is [(2-Hexylcyclopentylidene)amino]thiourea, and the molecular formula is C12H23N3S, Recommanded Product: [(2-Hexylcyclopentylidene)amino]thiourea.

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

Abdallah el hadj, A. published the artcileAI-PCSAFT approach: New high predictive method for estimating PC-SAFT pure component properties and phase equilibria parameters, Computed Properties of 169590-42-5, the publication is Fluid Phase Equilibria (2022), 113297, database is CAplus.

In this work, a new approach based on the association of Artificial intelligence method (AI) and PC-SAFT equation of state is applied to conceive a model for estimating the solubility of solid drugs in supercritical carbon dioxide. Neuro-equation of state approach (NES) is the new technique that takes benefit from the advantages of both ANN and PC-SAFT equation of state. The new method decomposes into three main stages, first the optimization of direct ANN for predicting solids-scCO₂ phase equilibrium (where 15 binary systems are used), then the ANN inverse is performed to be an alternative to group contribution methods (GCMs) for estimating the pure components and phys. properties (reduce the uncertainty committed in estimating these properties) and enhance the PCSAFT equation of state to estimate phase equilibrium parameters and finally, ANN-PCSAFT approach is used to estimate the solubility of 213 solid solutes in supercritical carbon dioxide. The performance strategy has been carried out using a linear regression anal. of the predicted vs. exptl. outputs, as an indication of the predictive ability of the developed method. The new approach is successfully applied to the phase equilibrium modeling for 213 binary systems with high accuracy (the comparison in terms of average absolute relative deviation (AARD %) showed a variation from 2 to 6%) and allowed to enhance the phase equilibrium modeling by reducing the number of optimized parameters and surpass the main drawbacks faced in this area mainly the non-availability of phys. properties and EOS pure component properties and the limitation of the equation of state.

Fluid Phase Equilibria published new progress about 169590-42-5. 169590-42-5 belongs to amides-buliding-blocks, auxiliary class Sulfamide,Immunology/Inflammation,COX, name is 4-(5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, and the molecular formula is C17H14F3N3O2S, Computed Properties of 169590-42-5.

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

Stieglitz, Jessica T. published the artcileExploration of Methanomethylophilus alvus pyrrolysyl-tRNA synthetase activity in yeast, Category: amides-buliding-blocks, the publication is ACS Synthetic Biology (2022), 11(5), 1824-1834, database is CAplus and MEDLINE.

Archaeal pyrrolysyl-tRNA synthetases (PylRSs) have been used to genetically encode over 200 distinct noncanonical amino acids (ncAAs) in proteins in Escherichia coli and mammalian cells. This vastly expands the range of chem. functionality accessible within proteins produced in these organisms. Despite these clear successes, explorations of PylRS function in yeast remain limited. In this work, we demonstrate that the Methanomethylophilus alvus PylRS (MaPylRS) and its cognate tRNA_CUA^MaPyl support the incorporation of ncAAs into proteins produced in Saccharomyces cerevisiae using stop codon suppression methodologies. Addnl., we prepared three MaPylRS mutants originally engineered in E. coli and determined that all three were active with one or more ncAAs, although with low efficiencies of ncAA incorporation in comparison to the parent MaPylRS. Alongside MaPylRS variants, we evaluated the activity of previously reported Methanosarcina mazei, Methanosarcina barkeri, and chimeric M. mazei and M. barkeri PylRSs. Using S. cerevisiae RJY100 and pairing these PylRSs with the M. mazei tRNA_CUA, we did not observe any detectable stop codon suppression activity under the same conditions that produced moderately efficient ncAA incorporation with MaPylRS. The addition of MaPylRS/tRNA_CUA^MaPyl to the orthogonal translation machinery toolkit in S. cerevisiae potentially opens the door to hundreds of ncAAs that have not previously been genetically encodable using other aminoacyl-tRNA synthetase/tRNA pairs. Extending the scope of ncAA incorporation in yeast could powerfully advance chem. and biol. research for applications ranging from basic biol. discovery to enzyme engineering and therapeutic protein lead discovery.

ACS Synthetic Biology published new progress about 2418-95-3. 2418-95-3 belongs to amides-buliding-blocks, auxiliary class Chiral,Carboxylic acid,Amine,Aliphatic hydrocarbon chain,Ester,Amino acide derivatives, name is H-Lys(Boc)-OH, and the molecular formula is C15H14O3, Category: amides-buliding-blocks.

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

Masulovic, Aleksandra D. published the artcileCharge assisted assembly of zwitterionic pyridone hydrates, Product Details of C2H4ClNO, the publication is Journal of Molecular Structure (2021), 130419, database is CAplus.

Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2) I and II, have been synthesized and their crystal structures have been determined The compounds crystalize in hydrated zwitterionic forms with either two (1·2H₂O) or four (2·4H₂O) water mols. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water mols. incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermol. interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quant. evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole-dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot anal. The comparative studies between exptl. and calculated (DFT) data of mols. 1·H₂O and 2·4H₂O for systems of different complexity are performed. Furthermore, correlations of exptl. and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.

Journal of Molecular Structure published new progress about 79-07-2. 79-07-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Aliphatic hydrocarbon chain,Amide,Inhibitor, name is 2-Chloroacetamide, and the molecular formula is C2H4ClNO, Product Details of C2H4ClNO.

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

Fukunishi, Yoshifumi published the artcilePrediction of Synthetic Accessibility Based on Commercially Available Compound Databases, COA of Formula: C21H17ClF4N4O4, the publication is Journal of Chemical Information and Modeling (2014), 54(12), 3259-3267, database is CAplus and MEDLINE.

A compound’s synthetic accessibility (SA) is an important aspect of drug design, since in some cases computer-designed compounds cannot be synthesized. There have been several reports on SA prediction, most of which have focused on the difficulties of synthetic reactions based on retro-synthesis analyses, reaction databases and the availability of starting materials. The authors developed a new method of predicting SA using com. available compound databases and mol. descriptors. SA was estimated from the probability of existence of substructures consisting of the compound in question, the number of symmetry atoms, the graph complexity, and the number of chiral centers of the compound The probabilities of the existence of given substructures were estimated based on a compound library. The predicted SA results reproduced the expert manual assessments with a Pearson correlation coefficient of 0.56. Since the authors method required a compound database and not a reaction database, it should be easy to customize the prediction for compound vendors. The correlation between the sales price of approved drugs and the SA values was also examined and weak. The price most likely depends on the total cost of development and other factors.

Journal of Chemical Information and Modeling published new progress about 1019206-88-2. 1019206-88-2 belongs to amides-buliding-blocks, auxiliary class Protein Tyrosine Kinase/RTK,VEGFR, name is 4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrate, and the molecular formula is C21H17ClF4N4O4, COA of Formula: C21H17ClF4N4O4.

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

Cardona, Raymond A. published the artcileReactions of (triphenylstannyl)carbodiimides and-cyanamide with organic halides and isothiocyanates, Name: N,N-Dibenzylcyanamide, the publication is Journal of Organometallic Chemistry (1972), 43(1), 163-73, database is CAplus.

The reaction of bis(triphenylstannyl)carbodiimide (I) with alkyl halides was not a general route to dialkyl-carbodiimides. I and trityl chloride gave ditritylcarbodiimide, but I and PhCH2Br gave a dibenzylcyanamide-Ph3SnBr complex (II). The reaction of N-(triphenylstannyl)-N -tritylcarbodiimide (III) with trityl chloride also afforded ditritylcarbodiimide, but the reaction of III with PhCH2Br gave a benzyltritylcyan-amide-Ph3SnBr complex (IV). The complexes (II) and (IV) were prepared also from Ph3SnBr and dialkylcyanamides. Some evidence that the nitrile N, rather than the amino N, is bonded to Sn in these complexes was found. The reaction of (triphenylstannyl)cyanamide (V) with trityl chloride andEt3N gave di-tritylcarbodiimide and a small amount of III. The reaction of I with PhNCO gave N-phenyl-N -(triphenylstannyl)-N -cyano-S-(triphenylstannyl)isothiourea. V and organic isothiocyanates gave N-substituted N -cyano-S-(triphenylstannyl)isothioureas. The order of reactivity of organic isothiocyanates in this reaction was determined N-Phenyl-N -cyano-S-(triphenylstannyl)isothiourea decomposed in refluxing C6H6 to give bis(triphenyltin) sulfide and a 1,3,5-thiadiazine derivative

Journal of Organometallic Chemistry published new progress about 2451-91-4. 2451-91-4 belongs to amides-buliding-blocks, auxiliary class Nitrile,Amine,Benzene, name is N,N-Dibenzylcyanamide, and the molecular formula is C15H14N2, Name: N,N-Dibenzylcyanamide.

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

Liang, Ling published the artcileComparative peripheral edema for dihydropyridines calcium channel blockers treatment: A systematic review and network meta-analysis, Quality Control of 137862-53-4, the publication is Journal of Clinical Hypertension (Hoboken, NJ, United States) (2022), 24(5), 536-554, database is CAplus and MEDLINE.

Dihydropyridine calcium channel blockers (DHPCCBs) are widely used to treat hypertension and chronic coronary artery disease. One common adverse effect of DHPCCBs is peripheral edema, particularly of the lower limbs. The side effect could lead to dose reduction or discontinuation of the medication. The combination of DHPCCBs and renin-angiotensin system blockers has shown to reduce the risk of DHPCCBs-associated peripheral edema compared with DHPCCBs monotherapy. Author performed the current systematic review and network meta-anal. of randomized controlled trials (RCTs) to estimate the rate of peripheral edema with DHPCCBs as a class and with individual DHPCCBs and the ranking of the reduction of peripheral edema. The effects of renin-angiotensin system blockers on DHPCCBs network meta-anal. were created to analyze the ranking of the reduction of peripheral edema. A total of 3312 publications were identified and 71 studies with 56,283 patients were included. Nifedipine ranked highest in inducing peripheral edema (SUCRA 81.8%) and lacidipine (SUCRA 12.8%) ranked the least. All DHPCCBs except lacidipine resulted in higher relative risk (RR) of peripheral edema compared with placebo. Nifedipine plus angiotensin receptor blocker (SUCRA: 92.3%) did not mitigate peripheral edema and amlodipine plus angiotensin-converting enzyme inhibitors (SUCRA: 16%) reduced peripheral edema the most. Nifedipine ranked the highest and lacidipine ranked the lowest amongst DHPCCBs for developing peripheral edema when used for cardiovascular indications. The second or higher generation of DHPCCBs combination with ACEIs or ARBs or diuretics lowered the chance of peripheral edema development compared to single DHPCCB treatment.

Journal of Clinical Hypertension (Hoboken, NJ, United States) published new progress about 137862-53-4. 137862-53-4 belongs to amides-buliding-blocks, auxiliary class GPCR/G Protein,Angiotensin Receptor, name is (S)-2-(N-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid, and the molecular formula is C24H29N5O3, Quality Control of 137862-53-4.

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