Month: November 2022

Kumar, Ashwani published the artcileUse of the Monte Carlo Method for OECD Principles-Guided QSAR Modeling of SIRT1 Inhibitors, Name: 4-(tert-Butyl)-N-((4-(5-(dimethylamino)pentanamido)phenyl)carbamothioyl)benzamide, the publication is Archiv der Pharmazie (Weinheim, Germany) (2017), 350(1), n/a, database is CAplus and MEDLINE.

SIRT1 inhibitors offer therapeutic potential for the treatment of a number of diseases including cancer and human immunodeficiency virus infection. A diverse series of 45 compounds with reported SIRT1 inhibitory activity has been employed for the development of quant. structure-activity relationship (QSAR) models using the Monte Carlo optimization method. This method makes use of simplified mol. input line entry system notation of the mol. structure. The QSAR models were built up according to OECD principles. Three subsets of three splits were examined and validated by resp. external sets. All the three described models have good statistical quality. The best model has the following statistical characteristics: R² = 0.8350, Q²_test = 0.7491 for the test set and R² = 0.9655, Q²_ext = 0.9261 for the validation set. In the mechanistic interpretation, structural attributes responsible for the endpoint increase and decrease are defined. Further, the design of some prospective SIRT1 inhibitors is also presented on the basis of these structural attributes.

Archiv der Pharmazie (Weinheim, Germany) published new progress about 1011557-82-6. 1011557-82-6 belongs to amides-buliding-blocks, auxiliary class Epigenetics,Sirtuin, name is 4-(tert-Butyl)-N-((4-(5-(dimethylamino)pentanamido)phenyl)carbamothioyl)benzamide, and the molecular formula is C25H34N4O2S, Name: 4-(tert-Butyl)-N-((4-(5-(dimethylamino)pentanamido)phenyl)carbamothioyl)benzamide.

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

Hamdane, Yousra published the artcile5-substituted N-aminoimidazolone peptide mimic synthesis by organocatalyzed reactions of azopeptides and use in the analysis of biologically active backbone and side-chain topology, Safety of H-Lys(Boc)-OH, the publication is Organic Letters (2021), 23(9), 3491-3495, database is CAplus and MEDLINE.

Fifteen N-aminoimidazolone (Nai) dipeptides having a variety of 5-position side-chain groups were synthesized by regioselective proline-catalyzed reactions of azopeptide and aldehyde components followed by acid-mediated dehydration of an aza-aspartate semialdehyde intermediate. The introduction of 5-aryl-Nai dipeptides into cluster of differentiation 36 receptor (CD36) peptide ligands has provided insight into the conformation responsible for binding affinity and anti-inflammatory activity.

Organic Letters 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 C11H22N2O4, Safety of H-Lys(Boc)-OH.

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

Yusov, A. S. published the artcileSynthesis and Analgesic and Anti-Inflammatory Activities of (3,3-Dipropyl-6,7-Dimethoxy-3,4-Dihydroisoquinolin-1(2H)-Ylidene)-Acetamide Hydrochlorides, SDS of cas: 15029-36-4, the publication is Pharmaceutical Chemistry Journal (2019), 53(1), 35-39, database is CAplus.

Cyclocondensation of 4-(3,4-dimethoxybenzyl)heptan-4-ol with N-substituted cyanoacetamide was used to synthesize (3,3-dipropyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2(2H)-ylidene)acetamides. The hydrochlorides of the resulting enaminoamides exist in the imino form. All hydrochlorides displayed analgesic effects in the hotplate test at the level of sodium metamizole, and the most active were the amide with the N-substituted 2-(3,4-dimethyoxyphenyl)ethyl radical, which had greater levels of analgesic activity than metamizole and nimesulide. Many of the resulting amides displayed anti-inflammatory effects in a carragheenan model which were comparable in magnitude to those of sodium metamizole.

Pharmaceutical Chemistry Journal published new progress about 15029-36-4. 15029-36-4 belongs to amides-buliding-blocks, auxiliary class Nitrile,Amine,Aliphatic hydrocarbon chain,Amide, name is 2-Cyano-N-ethylacetamide, and the molecular formula is C23H43NP2, SDS of cas: 15029-36-4.

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

Bagley, Mark C. published the artcileSimple microwave-assisted method for the synthesis of primary thioamides from nitriles, Related Products of amides-buliding-blocks, the publication is Synlett (2004), 2615-2617, database is CAplus.

Primary thioamides are prepared in excellent yield from the corresponding nitrile by treatment with ammonium sulfide in methanol, at room temperature for electron-deficient aromatic nitriles or under microwave irradiation at 80 °C or 130 °C in 15-30 min for other aromatic and aliphatic nitriles. This procedure avoids the use of gaseous H₂S under high pressure, proceeds in the absence of base and provides thioamides usually without the need for chromatog. purification

Synlett published new progress about 64559-06-4. 64559-06-4 belongs to amides-buliding-blocks, auxiliary class Amine,Benzene,Amide,Ether, name is 3-Methoxybenzothioamide, and the molecular formula is C8H9NOS, Related Products of amides-buliding-blocks.

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

Murugesan, Kathiravan published the artcileA General Catalyst Based on Cobalt Core-Shell Nanoparticles for the Hydrogenation of N-Heteroarenes Including Pyridines, HPLC of Formula: 1453-82-3, the publication is Angewandte Chemie, International Edition (2020), 59(40), 17408-17412, database is CAplus and MEDLINE.

Herein, we report the synthesis of specific silica-supported Co/Co₃O₄ core-shell based nanoparticles prepared by template synthesis of cobalt-pyromellitic acid on silica and subsequent pyrolysis. The optimal catalyst material allows for general and selective hydrogenation of pyridines, quinolines, and other heteroarenes including acridine, phenanthroline, naphthyridine, quinoxaline, imidazo[1,2-a]pyridine, and indole under comparably mild reaction conditions. In addition, recycling of these Co nanoparticles and their ability for dehydrogenation catalysis are showcased.

Angewandte Chemie, International Edition published new progress about 1453-82-3. 1453-82-3 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is Isonicotinamide, and the molecular formula is C6H6N2O, HPLC of Formula: 1453-82-3.

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

Fang, Ge-min published the artcileA bright FIT-PNA hybridization probe for the hybridization state specific analysis of a CU RNA edit via FRET in a binary system, Synthetic Route of 186046-83-3, the publication is Chemical Science (2018), 9(21), 4794-4800, database is CAplus and MEDLINE.

Given the length required for uniqueness of the targeted segment, the commonly used probes do not provide the level of sequence specificity needed to discriminate single base mismatched hybridization. Herein we introduce a binary probe system based on fluorescence resonance energy transfer (FRET) that distinguishes three possible states i.e. (i) absence of target, (ii) presence of edited (matched) and (iii) unedited (single base mismatched) target. To address the shortcomings of read-out via FRET, we designed donor probes that avoid bleed through into the acceptor channel and nevertheless provide a high intensity of FRET signaling. We show the combined use of thiazole orange (TO) and an oxazolopyridine analog (JO), linked as base surrogates in modified PNA FIT-probes that serve as FRET donor for a second, near-IR (NIR)-labeled strand. In absence of target, donor emission is low and FRET cannot occur in lieu of the lacking co-alignment of probes. Hybridization of the TO/JO-PNA FIT-probe with the (unedited RNA) target leads to high brightness of emission at 540 nm. Co-alignment of the NIR-acceptor strand ensues from recognition of edited RNA inducing emission at 690 nm. We show imaging of mRNA in fixed and live cells and discuss the homogeneous detection and intracellular imaging of a single nucleotide mRNA edit used by nature to post-transcriptionally modify the function of the Glycine Receptor (GlyR).

Chemical Science 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, Synthetic Route of 186046-83-3.

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

Sung, Pei-Hsun published the artcileCombined levosimendan and Sacubitril/Valsartan markedly protected the heart and kidney against cardiorenal syndrome in rat, Formula: C24H29N5O3, the publication is Biomedicine & Pharmacotherapy (2022), 112745, database is CAplus and MEDLINE.

Cardiorenal syndrome (CRS) remains the leading cause of death in hospitalized patients for all disease entities. Sacubitril/Valsartan (Sac/Val) therapy has been proved to improve prognostic outcome in patients with heart failure or chronic kidney disease. This study tested the hypothesis that combined levosimendan and Sac/Val was superior to just one therapy on protecting the heart and kidney against simultaneous heart and kidney ischemia (I) (for 50-min)-reperfusion (R) (for 7-days) (i.e., double IR) injury (defined as CRS). Adult-male Spraque-Dawley rats (n = 40) were equally categorized into group 1 (sham-operated control), group 2 (double IR), group 3 [double IR+levosimendan (10 mg/kg by intra-peritoneum administration at 30 min/followed by days 1-5 once daily after IR procedure)], group 4 [double IR+Sac/Val (10 mg/kg, orally at 30 min/followed by days 1-5 twice daily after IR procedure)], and group 5 (double IR+Sac/Val+levosimendan). By day 7 after double-IR, the left-ventricular-ejection fraction (LVEF)/left-ventricular-fraction-shortening (LVFS) were highest in group 1, lowest in group 2 and significantly higher in group 5 than in groups 3/4, but they showed no difference between groups 3/4, whereas the circulatory heart-failure (brain-natriuretic peptide)/proinflammatory (suppression of tumorigenicity-2) biomarkers, blood-urea-nitrogen/creatinine and ratio of urine protein to creatinine (all p < 0.0001) exhibited an opposite pattern of LVEF among the groups. The protein expressions of inflammatory (tumor necrosis factor-α/interleukin-1ss/matrix metalloproteinase-9)/oxidative-stress (NOX-1/NOX-2/NOX-4)/apoptotic (mitochondrial-Bax/caspase-3/poly-(ADP-ribose)-polymerase)/fibrotic (Smad3/transforming growth factor-ss)/mitochondrial-damaged (cytosolic-cytochrome-C)/myocardial-hypertrophic (ss-MHC) biomarkers in LV myocardium exhibited an opposite pattern of LVEF among the groups (all p < 0.0001). The cellular expressions of inflammatory (CD68)/DNA-damaged (γ-H2AX) biomarkers and infarct/fibrotic areas in LV myocardium and kidney displayed an opposite pattern of LVEF among the groups (all p < 0.0001). Combined levosimendan and Sac/Val was superior to merely one therapy on protecting the heart and kidney as well as preserving their functions against double IR injury.

Biomedicine & Pharmacotherapy 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 C10H2F12NiO4, Formula: C24H29N5O3.

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

Rosano, Giuseppe M. C. published the artcileImpact of the COVID -19 pandemic on prescription of sacubitril/valsartan in Italy, SDS of cas: 137862-53-4, the publication is European Journal of Heart Failure (2022), 24(5), 855-860, database is CAplus and MEDLINE.

The present study sought to examine the effect of the COVID-19 pandemic and lockdown measures on the prescription of sacubitril/valsartan in patients with heart failure (HF) in Italy. Data from Italian Medicines Agency (AIFA) monitoring registries were analyzed. The sacubitril/valsartan monitoring registry is based on 6-mo prescriptions. A monthly aggregation on new activations throughout the observational period was computed. From March to Dec. 2020, the initiation of new HF patients on sacubitril/valsartan decreased by nearly 40% with prescriptions dropping to values similar to 2018 when the registry was still operated off-line. A slight increase in prescriptions was observed after the lockdown measures were lifted, but prescriptions remained constantly below the pre-lockdown period. A marked and worrisome decline during the COVID-19 pandemic in the activation of a life-saving treatment such as sacubitril/valsartan was observed This decline was clearly linked to the lockdown measures instated to counteract the COVID-19 pandemic. Upcoming studies should analyze the occurrence of new cases of HF as well as the severity of patients admitted to hospitals and their mortality compared to pre-pandemic levels.

European Journal of Heart Failure 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, SDS of cas: 137862-53-4.

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

Grols, Jan Roland published the artcileMechanochemical co-crystallization: Insights and predictions, Application In Synthesis of 1453-82-3, the publication is Computers & Chemical Engineering (2021), 107416, database is CAplus.

Mechanochem. integrates mech. and chem. phenomena to spawn new modes of reactivity, faster reaction kinetics and the discovery of novel materials, in a solvent-free and environmental manner. This simple, yet efficient technique has become a well-established screening technique to discover pharmaceutical co-crystals – components that incorporate a secondary crystalline structure into the lattice of an active pharmaceutical ingredient (API) to improve its physicochem. properties. Today, predicting the reactivity of solid-state materials under mechanochem. conditions remains a major challenge. Here, we explore various machine learning algorithms and identified XGBoost ideal to accurately predict mechanochem. co-crystallization The model was trained using 1000 co-crystallization events and 2083 chem. descriptors, revealing fundamental insights about mechanochem. The model was implemented to screen secondary crystalline structures against a model API, yielding three new mechanochem.-formed co-crystals. This predictive model will accelerate the discovery of novel pharmaceuticals while its insights aid at developing a more sustainable chem. industry.

Computers & Chemical Engineering published new progress about 1453-82-3. 1453-82-3 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is Isonicotinamide, and the molecular formula is C6H6N2O, Application In Synthesis of 1453-82-3.

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

Ondachi, Pauline W. published the artcileSynthesis, Nicotinic Acetylcholine Receptor Binding, and in Vitro and in Vivo Pharmacological Properties of 2′-Fluoro-(substituted thiophenyl)deschloroepibatidine Analogues, Synthetic Route of 957345-71-0, the publication is ACS Chemical Neuroscience (2017), 8(1), 115-127, database is CAplus and MEDLINE.

The synthesis, nAChR in vitro and in vivo pharmacol. properties of 2′-fluoro-3′-(substituted thiophenyl)deschloroepibatidine analogs are presented herein. All had subnanomolar affinity at α4β2*-nAChRs. Contrary to lead structure epibatidine, a potent nAChR agonist, all were potent α4β2- and α3β4-AChR antagonists in an in vitro functional assay. In vivo, the compounds were also nAChR antagonists with various degrees of agonist activity. Many of the compounds had no agonist effects in the tail-flick, hot-plate, hypothermia, or spontaneous activity tests, whereas others did not have agonist activity in the tail-flick and hot-plate tests but like varenicline, were agonists in the hypothermia and spontaneous activity tests. Compound 4-(5-(7-azabicyclo[2.2.1]hept-2-yl)-2-fluoropyridin-3-yl)thiophene-2-carboxamide had agonist activity in all four in vivo tests. All the compounds were antagonists of nicotine-induced antinociception in the tail-flick test and most were antagonists of nicotine-induced antinociception in the hot-plate test. Compound 2-[5-(4-chlorothiophen-2-yl)-6-fluoropyridin-3-yl]-7-azabicyclo[2.2.1]heptane which had a Ki = 0.86 nM in the binding assay similar potency at α4β2/α3β4 with selectivity relative to α7 nAChRs, AD50 value of 0.001 μg/kg in the tail-flick test with no agonist activity in the in vitro or in vivo test had one of the more interesting profiles.

ACS Chemical Neuroscience published new progress about 957345-71-0. 957345-71-0 belongs to amides-buliding-blocks, auxiliary class Boronate Esters,Boronic acid and ester,Boronic acid and ester, name is 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide, and the molecular formula is C11H16BNO3S, Synthetic Route of 957345-71-0.

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