Tag: M.W=150-200

Munawar, Ali published the artcileDiscovery of novel druggable sites on zika virus NS3 helicase using X-ray crystallography-based fragment screening, Category: amides-buliding-blocks, the publication is International Journal of Molecular Sciences (2018), 19(11), 3664/1-3664/15, database is CAplus and MEDLINE.

The flavivirus family contains several important human pathogens, such as Zika virus (ZIKV), dengue, West Nile, and Yellow Fever viruses, that collectively lead to a large, global disease burden. Currently, there are no approved medicines that can target these viruses. The sudden outbreak of ZIKV infections in 2015-2016 posed a serious threat to global public health. While the epidemic has receded, persistent reservoirs of ZIKV infection can cause reemergence. Here, we have used X-ray crystallog.-based screening to discover two novel sites on ZIKV NS3 helicase that can bind drug-like fragments. Both sites are structurally conserved in other flaviviruses, and mechanistically significant. The binding poses of four fragments, two for each of the binding sites, were characterized at at. precision. Site A is a surface pocket on the NS3 helicase that is vital to its interaction with NS5 polymerase and formation of the flaviviral replication complex. Site B corresponds to a flexible, yet highly conserved, allosteric site at the intersection of the three NS3 helicase domains. Saturation transfer difference NMR (NMR) experiments were addnl. used to evaluate the binding strength of the fragments, revealing dissociation constants (KD) in the lower mM range. We conclude that the NS3 helicase of flaviviruses is a viable drug target. The data obtained open opportunities towards structure-based design of first-in-class anti-ZIKV compounds, as well as pan-flaviviral therapeutics.

International Journal of Molecular Sciences published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Category: amides-buliding-blocks.

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

Dijkman, R. published the artcileAn affinity column for phospholipase A₂ based on immobilized acylaminophospholipid analogs, HPLC of Formula: 1869-45-0, the publication is Biochimica et Biophysica Acta, Lipids and Lipid Metabolism (1997), 1347(1), 1-8, database is CAplus and MEDLINE.

A synthetic route was developed to prepare 2-acylamino phospholipid analogs suitable for immobilization. The inhibitors, synthesized in either the (R)- and (S)-configuration, carried an ω-carboxyl group in one acyl chain for immobilization to the matrix. As a matrix Sepharose 6B, derivatized with a polar, non-charged 16 atom spacer was used. Low-mol. weight phospholipase A₂ binds in a calcium-dependent way to the immobilized (S)-inhibitor and not to the immobilized (R)-inhibitor which shows that binding involves specific active site interactions rather than hydrophobic chromatog. The specificity was further demonstrated by the fact that the immobilized (S)-inhibitor binds porcine pancreatic and snake venom phospholipases A₂, but not the porcine pancreatic zymogen. Moreover, a mutant porcine pancreatic phospholipase A₂ in which the active side residue His48 has been replaced by Gln, was not bound by the column. This column material might be applicable for affinity purification of phospholipase A₂ and for screening of phage display libraries.

Biochimica et Biophysica Acta, Lipids and Lipid Metabolism published new progress about 1869-45-0. 1869-45-0 belongs to amides-buliding-blocks, auxiliary class Trifluoromethylated Building Blocks, name is 2,2,2-Trifluoro-N-(2-mercaptoethyl)acetamide, and the molecular formula is C4H6F3NOS, HPLC of Formula: 1869-45-0.

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

Colombo, Andrea published the artcileThe proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity, Application of 2,4-Dichlorobenzamide, the publication is Chemosphere (2008), 72(5), 772-780, database is CAplus and MEDLINE.

One of the challenges in the field of quant. structure-activity relationship (QSAR) anal. is the correct classification of a chem. compound to an appropriate model for the prediction of activity. Thus, in previous studies, compounds have been divided into distinct groups according to their mode of action or chem. class. In the current study, theor. mol. descriptors were used to divide 568 organic substances into subsets with toxicity measured for the 96-h lethal median concentration for the Fathead minnow (Pimephales promelas). Simple constitutional descriptors such as the number of aliphatic and aromatic rings and a quantum chem. descriptor, maximum bond order of a carbon atom divide compounds into nine subsets. For each subset of compounds the automatic forward selection of descriptors was applied to construct QSAR models. Significant correlations were achieved for each subset of chems. and all models were validated with the leave-one-out internal validation procedure (R²_cv ≈ 0.80). The results encourage to consider this alternative way for the prediction of toxicity using QSAR subset models without direct reference to the mechanism of toxic action or the traditional chem. classification.

Chemosphere published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Application of 2,4-Dichlorobenzamide.

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

Hou, Chunyan published the artcileA hyaluronan-based nanosystem enables combined anti-inflammation of mTOR gene silencing and pharmacotherapy, Quality Control of 1869-45-0, the publication is Carbohydrate Polymers (2018), 339-348, database is CAplus and MEDLINE.

Accompanied by overproduction of oxidants and reduction of pH, inflammation is closely related to many diseases such as cancer, atherosclerosis, and asthma. Besides chemotherapeutic agents, the potential regulative role of autophagy in inflammation is being actively investigated. RNA interference (RNAi)-based gene therapy is widely explored for clin. therapy but seriously restricted by lack of suitable carriers. In this study, we synthesized a hyaluronan-based ROS-sensitive polymer which was expected to release loaded chem. drugs in inflammatory environment and further developed a stable and nontoxic co-delivery nanosystem of siRNA targeting autophagy suppressive gene and chemotherapeutic agents. The in vitro transfection study of this nanosystem revealed improved intracellular accumulation of siRNA and excellent gene silencing efficacy comparable to that of conventional cationic liposome. Moreover, the mRNA expression of inflammatory cytokines was remarkably decreased by our nanosystem. Considering its biocompatibility, transfection efficacy, and anti-inflammatory capability, this co-delivery nanosystem proclaimed to be a promising combined therapeutic strategy for enhanced anti-inflammatory therapy.

Carbohydrate Polymers published new progress about 1869-45-0. 1869-45-0 belongs to amides-buliding-blocks, auxiliary class Trifluoromethylated Building Blocks, name is 2,2,2-Trifluoro-N-(2-mercaptoethyl)acetamide, and the molecular formula is C4H6F3NOS, Quality Control of 1869-45-0.

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

Cooper, Geoffrey K. published the artcileAn ortho-directing effect in the nucleophilic aromatic substitution reactions of primary and secondary 2,4-dichloro- and 2,3,4-trichlorobenzamides with ethanethiolate, Computed Properties of 2447-79-2, the publication is Synthetic Communications (1995), 25(6), 899-906, database is CAplus.

The reactions of the primary and secondary 2,4-dichlorobenzamides and 2,3,4-trichlorobenzamides with potassium ethanethiolate in DMF were shown to proceed with a remarkable degree of ortho-regioselectivity. This effect was found to be absent using related tertiary amides as substrates. For example, treatment of 2,3,4-trichlorobenzamide with potassium ethanethiolate in DMF gave 3,4-dichloro-2-(ethylthio)benzamide.

Synthetic Communications published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Computed Properties of 2447-79-2.

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

Smith, David P. published the artcileTrifluoromethyldiazirine: an effective photo-induced cross-linking probe for exploring amyloid formation, Quality Control of 360-92-9, the publication is Chemical Communications (Cambridge, United Kingdom) (2008), 5728-5730, database is CAplus and MEDLINE.

The separative and anal. power of ion mobility spectrometry-mass spectrometry combined with photo-induced crosslinking of site-specifically incorporated trifluoromethyldiazirine provides a powerful approach towards structural characterization of amyloid fibrils.

Chemical Communications (Cambridge, United Kingdom) published new progress about 360-92-9. 360-92-9 belongs to amides-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Amine,Aliphatic hydrocarbon chain,Amide, name is N,N-Diethyl-2,2,2-trifluoroacetamide, and the molecular formula is C24H29N5O3, Quality Control of 360-92-9.

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

Bahadorikhalili, Saeed published the artcileMo (CO)₆-assisted Pd-supported magnetic graphene oxide-catalyzed carbonylation-cyclization as an efficient way for the synthesis of 4(3H)-quinazolinones, Application of 3-Methoxybenzothioamide, the publication is Applied Organometallic Chemistry (2019), 33(4), n/a, database is CAplus.

A novel catalyst was introduced based on the immobilization of palladium on modified magnetic graphene oxide nanoparticles. The catalyst was characterized by several methods, including transmission electron microscopy, SEM, X-ray fluorescence, vibrating-sample magnetometer, Fourier transform-IR and dynamic light scattering (DLS) anal. The activity of the catalyst was investigated in the synthesis of 4(3H)-quinazolinones via Pd-catalyzed carbonylation-cyclization of N-(2-bromoaryl) benzimidamides by Mo(CO)₆. The Mo(CO)₆ was used as a carbon monoxide source for performing the reaction under mild conditions. The catalyst showed good reusability and no change in activity was observed after 10 cycles of recovery.

Applied Organometallic Chemistry 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, Application of 3-Methoxybenzothioamide.

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

Alanine, Alexander published the artcileSynthesis and SAR evaluation of 1,2,4-triazoles as A_2A receptor antagonists, Computed Properties of 64559-06-4, the publication is Bioorganic & Medicinal Chemistry Letters (2004), 14(3), 817-821, database is CAplus and MEDLINE.

The synthesis and in vitro structure-activity relationships (SAR) of a series of triazoles as A_2A receptor antagonists is reported. This resulted in the identification of potent, selective and permeable 1,2,4-triazoles such as 3-(3,4-dimethylbenzyl)-5-(3-methoxyphenyl)-1,2,4-triazole for further optimization and evaluation in vivo.

Bioorganic & Medicinal Chemistry Letters 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, Computed Properties of 64559-06-4.

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

Netzeva, Tatiana I. published the artcileDescription of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs, Recommanded Product: 2,4-Dichlorobenzamide, the publication is Journal of Chemical Information and Computer Sciences (2005), 45(1), 106-114, database is CAplus and MEDLINE.

The quality of quant. structure-activity relationship (QSAR) models depends on the quality of their constitutive elements including the biol. activity, statistical procedure applied, and the physicochem. and structural descriptors. The aim of this study was to assess the comparative use of ab initio and semiempirical quantum chem. calculations for the development of toxicol. QSARs applied to a large and chem. diverse data set. A heterogeneous collection of 568 organic compounds with 96 h acute toxicity measured to the fish fathead minnow (Pimephales promelas) was utilized. A total of 162 descriptors were calculated using the semiempirical AM1 Hamiltonian, and 121 descriptors were compiled using an ab initio (B3LYP/6-31G**) method. The QSARs were derived using multiple linear regression (MLR) and partial least squares (PLS) analyses. Statistically similar models were obtained using AM1 and B3LYP calculated descriptors supported by the use of the logarithm of the octanol-water partition coefficient (log K_ow). The main difference between the models derived by both MLR and PLS with the two sets of quantum chem. descriptors was concentrated on the type of descriptors selected. It was concluded that for large-scale predictions, irresp. of the mechanism of toxic action, the use of precise but time-consuming ab initio methods does not offer considerable advantage compared to the semiempirical calculations and could be avoided.

Journal of Chemical Information and Computer Sciences published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Recommanded Product: 2,4-Dichlorobenzamide.

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

Eckert, Kaitlyn E. published the artcileAroyl Isocyanates as 1,4-Dipoles in a Formal [4 + 1]-Cycloaddition Approach toward Oxazolone Construction, Application of 2,4-Dichlorobenzamide, the publication is Organic Letters (2018), 20(8), 2315-2319, database is CAplus and MEDLINE.

A formal phosphine-mediated [4 + 1]-cycloaddition between a 1,2-dicarbonyl and an aroyl isocyanate to provide oxazolones I (Ar¹ = Ph, 4-MeOC₆H₄, 4-BrC₆H₄, etc.; Ar² = Ph, 4-FC₆H₄, etc.) bearing a disubstituted C5 center is described. By exploiting the carbene-like reactivity of oxyphosphonium enolates as C1 synthons and aroyl isocyanates as formal 1,4-dipoles, oxazolones and spiroooxindole oxazolones II (Ar¹ = Ph, 4-MeOC₆H₄, 4-BrC₆H₄; R¹ = H, 5-Me, 5-Br, etc.; R² = Me, Ac, Boc, Bn, etc.) are constructed in high yields (39-99%).

Organic Letters published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Application of 2,4-Dichlorobenzamide.

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