Day: November 25, 2022

Mattioni, Brian E. published the artcilePredicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble, Category: thiazole, the publication is Journal of Chemical Information and Computer Sciences (2003), 43(3), 949-963, database is CAplus and MEDLINE.

Binary quant. structure-activity relationship (QSAR) models are developed to classify a data set of 334 aromatic and secondary amine compounds as genotoxic or nongenotoxic based on information calculated solely from chem. structure. Genotoxic endpoints for each compound were determined using the SOS Chromotest in both the presence and absence of an S9 rat liver homogenate. Compounds were considered genotoxic if assay results indicated a pos. genotoxicity hit for either the S9 inactivated or S9 activated assay. Each compound in the data set was encoded through the calculation of numerical descriptors that describe various aspects of chem. structure (e.g. topol., geometric, electronic, polar surface area). Furthermore, five addnl. descriptors that focused on the secondary and aromatic nitrogen atoms in each mol. were calculated specifically for this study. Descriptor subsets were examined using a genetic algorithm search engine interfaced with a k-Nearest Neighbor fitness evaluator to find the most information-rich subsets, which ultimately served as the final predictive models. Models were chosen for their ability to minimize the total number of misclassifications, with special attention given to those models that possessed fewer occurrences of pos. toxicity hits being misclassified as nontoxic (false negatives). In addition, a subsetting procedure was used to form an ensemble of models using different combinations of compounds in the training and prediction sets. This was done to ensure that consistent results could be obtained regardless of training set composition The procedure also allowed for each compound to be externally validated three times by different training set data with the resultant predictions being used in a “majority rules” voting scheme to produce a consensus prediction for each member of the data set. The individual models produced an average training set classification rate of 71.6% and an average prediction set classification rate of 67.7%. However, the model ensemble was able to correctly classify the genotoxicity of 72.2% of all prediction set compounds

Journal of Chemical Information and Computer Sciences published new progress about 92-36-4. 92-36-4 belongs to thiazole, auxiliary class Organic Pigment, name is 2-(4-Aminophenyl)-6-methylbenzothiazole, and the molecular formula is C14H12N2S, Category: thiazole.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Tsuruoka, Akihiko published the artcileSynthesis and antifungal activity of novel thiazole-containing triazole antifungals. II. Optically active ER-30346 and its derivatives, Recommanded Product: 5-Chlorothiazolo[5,4-b]pyridin-2-amine, the publication is Chemical & Pharmaceutical Bulletin (1998), 46(4), 623-630, database is CAplus and MEDLINE.

A series of novel thiazole-containing triazole antifungals, I (R₁ = Ph, 4-FC₆H₄, Q, etc.) and II (X = CH, N, Y = Cl, F, CSNH₂, etc.), was synthesized and evaluated for antifungal activity against a variety of clin. isolated pathogenic fungi in vitro and against systemic candidosis in vivo. These compounds showed potent antifungal activities in vitro and in vivo. In particular, (2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1 ,2,4-triazol-1-yl)-2-butanol (ER-30346) showed potent and well-balanced in vitro activities and potent in vivo efficacy, and had a good safety profile.

Chemical & Pharmaceutical Bulletin published new progress about 31784-71-1. 31784-71-1 belongs to thiazole, auxiliary class Other Aromatic Heterocyclic,Chloride,Amine, name is 5-Chlorothiazolo[5,4-b]pyridin-2-amine, and the molecular formula is C9H21NO3, Recommanded Product: 5-Chlorothiazolo[5,4-b]pyridin-2-amine.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Yuzugullu Karakus, Yonca published the artcileApplication of three-phase partitioning to the purification and characterization of polyphenol oxidase from antioxidant rosemary (Rosmarinus officinalis L.), Synthetic Route of 30931-67-0, the publication is International Journal of Food Engineering (2020), 16(11), 20200118, database is CAplus.

Polyphenol oxidase (PPO) has been purified from the rosemary plant (Rosmarinus officinalis L.) through three-phase partitioning (TPP) and has been biochem. characterized. The optimized TPP consisted of 50% (w/v) ammonium sulfate and equal volumes of crude extract and tert-butanol prepared at pH 6.5 and room temperature Using this system, PPO was purified 14-fold, with 230% recovery of activity from the middle phase. The partitioned enzyme had a mol. mass of 53 kDa. The highest enzyme activity was detected at 30 °C and pH 7.0 against catechol. In substrate specificity tests, the enzyme displayed activity towards catechol, 4-methylcatechol, caffeic acid, hydroquinone, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt (ABTS), pyrogallol, syringaldezine, and 3,4-dihydroxy-L-phenylalanine but no activity towards L-tyrosine. The enzyme was inhibited by the common PPO inhibitors; salicylhydroxamic acid (SHAM), cetyltrimethylammonium bromide (CTAB), polyvinylpyrrolidone (PVP), and the organic solvent DMSO (DMSO). Enzyme activity increased in the presence of the organic solvents acetone, ethanol, and methanol.

International Journal of Food Engineering published new progress about 30931-67-0. 30931-67-0 belongs to thiazole, auxiliary class Salt,Hydrazine,Amine,Benzothiazole, name is Ammonium 2,2′-(hydrazine-1,2-diylidene)bis(3-ethyl-2,3-dihydrobenzo[d]thiazole-6-sulfonate), and the molecular formula is C11H15NOS, Synthetic Route of 30931-67-0.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Pawde, A. V. published the artcileSynthesis and biological evaluation of some newly synthesized thiazolo-pyrimido-pyrimidobenzothiazoles, Synthetic Route of 95-24-9, the publication is European Journal of Biomedical and Pharmaceutical Sciences (2021), 8(4), 256-258, database is CAplus.

Condensation of 2-amino-5-methylthiazole with bis(methylthio)methylene malononitrile give 6-cyano-5-imino-2-methyl-7-(methylthio)-5H-thiazolo[3,2-a]pyrimidine. Which on further condensation with various 2-amino-substituted benzothiazoles yield 12, 13-diimino-9-methyl- thiazolo[2,3-a]-4H-pyrimido[4,5-d]-4H-pyrimido[2,1-b]benzothiazoles I (R¹ = H, Cl; R² = H, Me, OMe, F, Cl, NO₂; R³ = H, Me). Some of the newly synthesized compounds have been screened for their antimicrobial and antioxidant activity.

European Journal of Biomedical and Pharmaceutical Sciences published new progress about 95-24-9. 95-24-9 belongs to thiazole, auxiliary class Organic Pigment, name is 6-Chlorobenzothiazol-2-ylamine, and the molecular formula is C7H5ClN2S, Synthetic Route of 95-24-9.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Pawde, A. V. published the artcileSynthesis and evaluation of antimicrobial, antioxidant activities of pyrido[3,2-d]pyrazolo[3,2-b]-4H-pyrimido[5,6-e]-4H-pyrimido[2,3-b]benzothiazole derivatives, HPLC of Formula: 95-24-9, the publication is Journal of Applicable Chemistry (Lumami, India) (2019), 8(2), 642-646, database is CAplus.

The objective of the present investigation was to synthesize 3-cyano-4-oxo-2-(methylthio)-6-N-Ph pyrido[3,2-d]pyrazolo[3,2-b]pyrimidine by condensation of 1-phenyl-1H-pyrazolo[3,4-b]pyridine-3-amine with Et cyano bis(methylthio)acrylate which on further condensation with various 2-amino 1/2/3/4-substituted benzothiazoles gives 15-imino-14-oxo-12-N-Ph pyrido[3,2-d]pyrazolo[3,2-b]-4H-pyrimido[5,6-e]-4H-pyrimido[2,3-b]benzothiazole and their 1/3 substituted derivatives I (R¹ = H, CH₃, OCH₃, Cl, NO₂; R² = H, CH₃). These newly synthesized compounds were further screened for antimicrobial and antioxidant properties.

Journal of Applicable Chemistry (Lumami, India) published new progress about 95-24-9. 95-24-9 belongs to thiazole, auxiliary class Organic Pigment, name is 6-Chlorobenzothiazol-2-ylamine, and the molecular formula is C7H5ClN2S, HPLC of Formula: 95-24-9.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Mosier, Philip D. published the artcilePredicting the Genotoxicity of Thiophene Derivatives from Molecular Structure, Computed Properties of 92-36-4, the publication is Chemical Research in Toxicology (2003), 16(6), 721-732, database is CAplus and MEDLINE.

We report several binary classification models that directly link the genetic toxicity of a series of 140 thiophene derivatives with information derived from the compounds’ mol. structure. Genetic toxicity was measured using an SOS Chromotest. IMAX (maximal SOS induction factor) values were recorded for each of the 140 compounds both in the presence and in the absence of S9 rat liver homogenate. Compounds were classified as genotoxic if IMAX ≥ 1.5 in either test or nongenotoxic if IMAX < 1.5 for both tests. The mol. structures were represented by numerical descriptors that encoded the topol., geometric, electronic, and polar surface area properties of the thiophene derivatives The classification models used were linear discriminant anal. (LDA), k-nearest neighbor classification (k-NN), and the probabilistic neural network (PNN). These were used in conjunction with either a genetic algorithm or a generalized simulated annealing to find optimal subsets of descriptors for each classifier. The quality of the resulting models was determined by the number of misclassified compounds, with preference given to models that produced fewer false neg. classifications. Model sizes ranged from seven descriptors for LDA to three descriptors for k-NN and PNN. Very good classification results were obtained with all three classifiers. Classification rates for the LDA, k-NN, and PNN models were 80, 85, and 85%, resp., for the prediction set compounds Addnl., a consensus model was generated that incorporated all three of the basic model types. This consensus model correctly predicted the genotoxicity of 95% of the prediction set compounds

Chemical Research in Toxicology published new progress about 92-36-4. 92-36-4 belongs to thiazole, auxiliary class Organic Pigment, name is 2-(4-Aminophenyl)-6-methylbenzothiazole, and the molecular formula is C14H12N2S, Computed Properties of 92-36-4.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Minster, David K. published the artcileThiazoles from cysteinyl peptides, Application of 2-(Methylthio)thiazole, the publication is Journal of Organic Chemistry (1978), 43(8), 1624-6, database is CAplus.

Glutathione derivative I underwent dehydrative cyclization to thiazoline II which was oxidized by NiO₂ to thiazole III (R = Et, R¹ = Ac) which was hydrolyzed to III (R = R¹ = H), an amino acid derivative from the mushroom Xerocomus subtomentosus. Three thiazoline derivatives were oxidized by NiO₂ to their corresponding thiazoles, whereas 5 other heterocyclic compounds were also dehydrogenated with NiO₂. The thiazoline ring of phleomycin A₂ was oxidized by NiO₂ to the thiazole ring of bleomycin A₂.

Journal of Organic Chemistry published new progress about 5053-24-7. 5053-24-7 belongs to thiazole, auxiliary class Thiazole,sulfides, name is 2-(Methylthio)thiazole, and the molecular formula is C4H5NS2, Application of 2-(Methylthio)thiazole.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Zhou, Bing published the artcileImpact of genotype, environment, and malting conditions on the antioxidant activity and phenolic content in US malting barley, HPLC of Formula: 30931-67-0, the publication is Fermentation (2020), 6(2), 48, database is CAplus.

The phenolic content and antioxidant potential of malting barley are important in brewing. The objective of our study was to investigate the effects of barley genotype, growing environment, and malting conditions on the total phenolic content and antioxidant activities of malting barley grown in North America. Eight barley cultivars grown at three locations over three years were used. For the malting study, a single barley cultivar, separated into different kernel size fractions, was germinated for various periods of time and then processed by kilning or freeze-drying. Total phenolic content (TPC) and some of the antioxidant activities, including DPPH, ABTS, and superoxide anion radical scavenging activities, reducing power, and iron (II) chelating activity, were significantly impacted by the barley genotype, growth environment, and their interactions. The TPC and most antioxidant activities were also influenced by malting conditions and were generally higher in the malted barleys of the thin kernel size fraction, four-day germination, and in samples processed by kilning, when compared to the plumper kernel size fractions, one and two days of germination, and freeze-dried samples, resp. There were interactions between malting parameters, and stepwise regression anal. was used to suggest the contribution of each parameter to the TPC and antioxidant activities.

Fermentation published new progress about 30931-67-0. 30931-67-0 belongs to thiazole, auxiliary class Salt,Hydrazine,Amine,Benzothiazole, name is Ammonium 2,2′-(hydrazine-1,2-diylidene)bis(3-ethyl-2,3-dihydrobenzo[d]thiazole-6-sulfonate), and the molecular formula is C17H19N3O7S, HPLC of Formula: 30931-67-0.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Liu, Hongtao published the artcileIdentification of N-benzothiazolyl-2-benzenesulfonamides as novel ABCA1 expression upregulators, SDS of cas: 95-24-9, the publication is RSC Medicinal Chemistry (2020), 11(3), 411-418, database is CAplus and MEDLINE.

ATP binding cassette transporter A1 (ABCA1) is a critical transporter that mediates cellular cholesterol efflux from macrophages to apolipoprotein A-I (ApoA-I). Therefore, increasing the expression level of ABCA1 is anti-atherogenic and ABCA1 expression upregulators have become novel choices for atherosclerosis treatment. In this study, a series of N-benzothiazolyl-2-benzenesulfonamides, based on the structure of WY06 discovered in our laboratory, were designed and synthesized as novel ABCA1 expression upregulators. Based on an in vitro ABCA1 upregulatory cell model, ABCA1 upregulation of target compounds was evaluated. Compounds 6c, 6d, and 6i have good upregulated ABCA1 expression activities, with EC₅₀ values of 0.97, 0.37, and 0.41μM, resp. A preliminary structure-activity relationship is summarized. Replacing the methoxy group on the benzothiazole moiety of WY06 with a fluorine or chlorine atom and exchanging the ester group with a cyano group resulted in more potent ABCA1 upregulating activity. Moreover, compound 6i increased ABCA1 mRNA and protein expression and significantly promoted cholesterol efflux in RAW264.7 cells. In conclusion, N-benzothiazolyl-2-benzenesulfonamides were identified as novel ABCA1 expression upregulators.

RSC Medicinal Chemistry published new progress about 95-24-9. 95-24-9 belongs to thiazole, auxiliary class Organic Pigment, name is 6-Chlorobenzothiazol-2-ylamine, and the molecular formula is C7H5ClN2S, SDS of cas: 95-24-9.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica

Cheng, Chong-Yun published the artcileSolvent free synthesis of 2-aminothiazole derivatives under microwave irradiation, Formula: C13H10N2S, the publication is Youji Huaxue (2005), 25(7), 826-829, database is CAplus.

Nine 2-aminothiazole derivatives were obtained under microwave irradiation condition by the reaction of thiourea, iodine and ketone in the absence of solvent. The reaction conditions were optimized by orthogonal design. The mechanism of the cyclization reaction under microwave irradiation was also suggested.

Youji Huaxue published new progress about 56503-96-9. 56503-96-9 belongs to thiazole, auxiliary class Thiazole,Amine,Naphthalene, name is 4-(Naphthalen-1-yl)thiazol-2-amine, and the molecular formula is C13H10N2S, Formula: C13H10N2S.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica