Day: November 25, 2022

Shen, Lijiang published the artcileEvaluation of C-5 Propynyl Pyrimidine-Containing Oligonucleotides In Vitro and In Vivo, Product Details of C2H3N3, the publication is Antisense & Nucleic Acid Drug Development (2003), 13(3), 129-142, database is CAplus and MEDLINE.

Inclusion of C-5 propynyl pyrimidines in phosphorothioate antisense oligonucleotides (ASOs) has been shown to significantly increase their potency for inhibiting gene expression in vitro. This increased potency is believed to be the result of enhanced binding affinity to target RNA. Our results show that C-5 propynyl pyrimidine-modified oligonucleotides caused an increase in the melting temperature (Tm) of both oligodeoxynucleotides (ODNs) and 2′-O-(2-methoxy)ethyl (2′-MOE)-modified oligonucleotides. The in vitro data show a moderate increase in potency for an antisense oligodeoxynucleotide containing C-5 propynyl pyrimidines targeting the murine PTEN (MMAC1) transcript. Second-generation 2′-MOE chimeric ASOs containing C-5 propynyl pyrimidines showed no improvement in potency in PTEN target reduction in vitro or in vivo compared to their nonpropyne-modified parent. These results suggest that increasing affinity for target RNA beyond that achieved with the 2′-MOE modification does not further increase potency in cell-based assays. To evaluate whether this observation held true for in vivo applications, we evaluated both compounds in mice. We were unable to establish a dose-response relationship with C-5 propynyl pyrimidine-modified ODNs because of severe toxicity. The toxicity was characterized by mortality in animals receiving 50 mg/kg and an increase in infiltrating cells and apoptotic cells in livers of mice receiving 20 mg/kg. C-5 propynyl pyrimidine-modified chimeric oligonucleotides exhibited decreased hepatotoxicity compared with C-5 propynyl-modified ODNs but did not exhibit an increase in potency compared with unmodified chimeric oligonucleotides. The hepatotoxicity could be further limited if incorporation of propynyl pyrimidines was restricted to 2′-MOE nucleosides.

Antisense & Nucleic Acid Drug Development published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C17H18N3NaO3S, Product Details of C2H3N3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Katritzky, Alan R. published the artcileIn search of ionic liquids incorporating azolate anions, SDS of cas: 84406-63-3, the publication is Chemistry – A European Journal (2006), 12(17), 4630-4641, database is CAplus and MEDLINE.

Twenty-eight novel salts with tetramethyl-, tetraethyl-, and tetrabutylammonium and 1-butyl-3-methylimidazolium cations paired with 3,5-dinitro-1,2,4-triazolate, 4-nitro-1,2,3-triazolate, 2,4-dinitroimidazolate, 4,5-dinitroimidazolate, 4,5-dicyanoimidazolate, 4-nitroimidazolate, and tetrazolate anions have been prepared and characterized by using differential scanning calorimetry (DSC), thermogravimetric anal. (TGA), and single-crystal X-ray crystallog. The effects of cation and anion type and structure on the physicochem. properties of the resulting salts, including several ionic liquids, have been examined and discussed. Ionic liquids (defined as having m.p. < 100°C) were obtained with all combinations of the 1-butyl-3-methylimidazolium cation ([C₄mim]⁺) and the heterocyclic azolate anions studied, and with several combinations of tetraethyl- or tetrabutylammonium cations and the azolate anions. The [C₄mim]⁺ azolates were liquid at room temperature exhibiting large liquid ranges and forming glasses on cooling with glass transition temperatures in the range of -53 to -82°C (except for the 3,5-dinitro-1,2,4-triazolate salt with m.p. 33°C). Crystal structures of six tetraalkylammonium salts were determined and the effects of changes to the cations and anions on the packing of the structure have been investigated.

Chemistry – A European Journal published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, SDS of cas: 84406-63-3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Segura-Cabrera, Aldo published the artcileAn integrated network platform for contextual prioritization of drugs and pathways, Recommanded Product: 2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, the publication is Molecular BioSystems (2015), 11(11), 2850-2859, database is CAplus and MEDLINE.

Repurposing of drugs to novel disease indications has promise for faster clin. translation. However, identifying the best drugs for a given pathol. context is not trivial. We developed an integrated random walk-based network framework that combines functional biomol. relationships and known drug-target interactions as a platform for contextual prioritization of drugs, genes and pathways. We show that the use of gene-centric or drug-centric data, such as gene expression data or a phenotypic drug screen, resp., within this network platform can effectively prioritize drugs and pathways, resp., to the studied biol. context. We demonstrate that various genomic data can be used as contextual cues to effectively prioritize drugs to the studied context, while similarly, phenotypic drug screen data can be used to effectively prioritize genes and pathways to the studied phenotypic context. As a proof-of-principle, we showcase the use of our platform to identify known and novel drug indications against different subsets of breast cancers through contextual prioritization based on genome-wide gene expression, shRNA and drug screen and clin. survival data. The integrated network and associated methods are incorporated into the NetWalker suite for functional genomics anal. (http://netwalkersuite.org).

Molecular BioSystems published new progress about 377727-87-2. 377727-87-2 belongs to triazoles, auxiliary class GPCR/G Protein,Adenosine Receptor, name is 2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, and the molecular formula is C18H23N3O4S, Recommanded Product: 2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Volkova, Tatyana V. published the artcilePhysicochemical profile of new antifungal compound: pH-dependent solubility, distribution, permeability and ionization assay, Name: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, the publication is Journal of Molecular Liquids (2021), 116535, database is CAplus.

Novel potential antifungal compound of 1,2,4-triazole class – 3,3′-(piperazine-1,4-diyl)bis(2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)propan-2-ol) (S-119) – has been synthesized and characterized. Solubility in buffer solutions (pH 2.0 and 7.4), 1-octanol, n-hexane, and ethanol was measured by the isothermal saturation method in the temperature range (293.15-313.15 K). The following order of the solubility was revealed: ethanol > buffer pH 2.0 > 1-octanol > buffer pH 7.4 > n-hexane. The solubility was correlated by the Van’t Hoff and Apelblat equations. The Hansen solubility parameters were applied to solubility evaluation and demonstrated the consistency with the exptl. data. The thermodn. parameters of solubility and transfer processes were calculated and discussed in view of solute-solvent interactions. The temperature dependences of the distribution coefficients of S-119 in 1-octanol/buffer and n-hexane/buffer (pH 2.0 and 7.4) two-phase systems were obtained and considered from the thermodn. point. The ΔlogD parameter determined from the distribution experiment clearly demonstrated the preference of lipophilic delivery pathways for S-119 in the biol. media and unfavorable transition to the non-polar regions. Membrane permeability coefficient of S-119 was determined and evaluated with the assistance of the resp. parameter for the structurally related drug fluconazole.

Journal of Molecular Liquids published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C15H14Cl2S2, Name: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Singh, S. P. published the artcileThiosemicarbazide and triazole derivatives as potential antibacterial and antifungal agents, Safety of 4H-1,2,4-Triazole, the publication is Bokin Bobai (1983), 11(1), 15-19, database is CAplus.

Nine N¹-(4′-chlorophenylthioacetyl)thiosemicarbazides (I; R = aryl), 9 3-(4′-chlorophenylthiomethyl)-5-mercapto-1,2,4-triazoles (II; R = aryl), 5 3-(4′-chlorophenyl)-5-thiomethylbenzinidazol-2-yl-1,2,4-triazoles (III; R = aryl), and 6 3-(4′-chlorophenylthiomethyl)-5-mercaptoacetylureido-1,2,4-triazoles (IV; R and R¹ = aryl) were screened for their antibacterial activities against Escherichia coli and Pseudomonas aeruginosa and their antifungal activities against Alternaria tendus and Helminthosporium gramineum. Most of the compounds exhibited promising antimicrobial activities and their structure-activity relations are discussed.

Bokin Bobai published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C17H14O5, Safety of 4H-1,2,4-Triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Andrianov, V. G. published the artcileDependence of the reactivity of five-membered heterocycles on their structure. 3. Proton affinity of azoles and oxazoles, SDS of cas: 63598-71-0, the publication is Khimiya Geterotsiklicheskikh Soedinenii (1989), 508-11, database is CAplus.

Predictions of proton affinity of azoles and oxazoles with the economical STO-3G basis differ little from those using an expanded 6-31^** basis and CI, and correlate with exptl. values with identical precision; MNDO gives poorer results. A linear equation correlating proton affinity with pK_a of protonated azole tautomers afforded a prediction of -7.64 for the pK_a of furazan conjugate acid.

Khimiya Geterotsiklicheskikh Soedinenii published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, SDS of cas: 63598-71-0.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Wei, Qing-guo published the artcileA B3LYP and MP2(full) theoretical investigation into the strength of the C-NO₂ bond upon the formation of the molecule-cation interaction between Na⁺ and the nitro group of nitrotriazole or its methyl derivatives, COA of Formula: C2H2N4O2, the publication is Journal of Molecular Modeling (2013), 19(1), 453-463, database is CAplus and MEDLINE.

The changes of bond dissociation energy (BDE) in the C-NO₂ bond and nitro group charge upon the formation of the mol.-cation interaction between Na⁺ and the nitro group of 14 kinds of nitrotriazoles or Me derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO₂ bond was enhanced in comparison with that in the isolated nitrotriazole mol. upon the formation of mol.-cation interaction. The increment of the C-NO₂ bond dissociation energy (ΔBDE) correlated well with the mol.-cation interaction energy. Electron d. shifts anal. showed that the electron d. shifted toward the C-NO₂ bond upon complex formation, leading to the strengthened C-NO₂ bond and the possibly reduced explosive sensitivity.

Journal of Molecular Modeling published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C3H8N2S, COA of Formula: C2H2N4O2.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Li, Bao-Hui published the artcileA B3LYP and MP2(full) theoretical investigation into the strength of the C-NO₂ bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives, COA of Formula: C2H2N4O2, the publication is Journal of Molecular Modeling (2013), 19(2), 511-519, database is CAplus and MEDLINE.

The changes of bond dissociation energy (BDE) in the C-NO₂ bond and nitro group charge upon the formation of the intermol. hydrogen-bonding interaction between HF and the nitro group of 14 kinds of nitrotriazoles or Me derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO₂ bond was enhanced and the charge of nitro group turned more neg. in complex in comparison with those in isolated nitrotriazole mol. The increment of the C-NO₂ bond dissociation energies correlated well with the intermol. H-bonding interaction energies. Electron d. shifts analyses showed that the electron d. shifted toward the C-NO₂ bond upon complex formation, leading to the strengthened C-NO₂ bond and the possibly reduced explosive sensitivity.

Journal of Molecular Modeling published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, COA of Formula: C2H2N4O2.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Xu, Yulan published the artcileStructure-based rational design, synthesis and antifungal activity of oxime-containing azole derivatives, Recommanded Product: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, the publication is Bioorganic & Medicinal Chemistry Letters (2010), 20(9), 2942-2945, database is CAplus and MEDLINE.

In an attempt to find novel azole antifungal agents with improved activity and broader spectrum, computer modeling was used to design a series of new azoles with piperidin-4-one O-substituted oxime side chains. Mol. docking studies revealed that they formed hydrophobic and hydrogen-bonding interactions with lanosterol 14α-demethylase of Candida albicans (CACYP51). In vitro antifungal assay indicates that most of the synthesized compounds showed good activity against tested fungal pathogens. In comparison with fluconazole, itraconazole and voriconazole, several compounds (such as I, R = H, 3-Cl, 2-F) show more potent antifungal activity and broader spectrum, suggesting that they are promising leads for the development of novel antifungal agents.

Bioorganic & Medicinal Chemistry Letters published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C15H14O, Recommanded Product: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Wang, Wenya published the artcileDesign, Synthesis, and Antifungal Activity of Novel Conformationally Restricted Triazole Derivatives, Formula: C12H13F2N3O4S, the publication is Archiv der Pharmazie (Weinheim, Germany) (2009), 342(12), 732-739, database is CAplus and MEDLINE.

A series of new triazole derivatives were designed and synthesized on the basis of the active site of lanosterol 14α-demethylase from Candida albicans (CACYP51). 2-(2,4-Difluorophenyl)-3-(methyl-(3-phenoxyalkyl)amino)-1-(1H-1,2,4-triazol-1-yl)propan-2-ols show excellent in-vitro activity against most of the tested pathogenic fungi. The MIC₈₀ value of compound I against Candida albicans is 0.01 μM, which provides a good starting template for further structural optimization. The binding modes of the designed compounds were investigated by flexible mol. docking. The compounds interacted with CACYP51 through hydrophobic, van-der-Waals, and hydrogen-bonding interactions.

Archiv der Pharmazie (Weinheim, Germany) published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C8H7ClO3, Formula: C12H13F2N3O4S.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics