Tag: 100-200

Exploring the gyrase ATPase domain for tailoring newer anti-tubercular drugs: Hit to lead optimization of a novel class of thiazole inhibitors was written by Jeankumar, Variam Ullas;Kotagiri, Sonali;Janupally, Renuka;Suryadevara, Priyanka;Sridevi, Jonnalagadda Padma;Medishetti, Raghavender;Kulkarni, Pushkar;Yogeeswari, Perumal;Sriram, Dharmarajan. And the article was included in Bioorganic & Medicinal Chemistry in 2015.Computed Properties of C8H6FNS This article mentions the following:

Gyrase ATPase domain, the pharmaceutical underexploited segment of DNA gyrase, the sole Type II topoisomerase present in Mycobacterium tuberculosis represents an attractive target for antitubercular drug discovery. Here the authors report, the development of a novel series of MTB DNA gyrase B inhibitor identified through a medium throughput screening (MTS) of BITS inhouse chem. library (3000 compounds). The MTS hit was further remodeled by chem. synthesis to identify the most potent analog I exhibiting an in vitro gyrB inhibitory IC₅₀ of 0.15 μM. The series also demonstrated well correlating gyrase super coiling activity and in vitro antimycobacterial potency against MTB H37Rv strain. Furthermore the compounds displayed good safety profile in their subsequent cytotoxicity and hERG toxicity evaluations, to be worked out from a pharmaceutical point of view as potential antitubercular agents. In the experiment, the researchers used many compounds, for example, 4-Fluorobenzylisothiocyanate (cas: 2740-88-7Computed Properties of C8H6FNS).

4-Fluorobenzylisothiocyanate (cas: 2740-88-7) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Computed Properties of C8H6FNS

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Rhodium catalyzed reaction of formylbenzoyldiazomethane with thiophene derivatives was written by Kim, Hong-Seok;Kim, Sang Hwa;Kim, Dong Il. And the article was included in Journal of the Korean Chemical Society in 1996.Name: Methyl 2-thienylacetate This article mentions the following:

The title reactions, catalyzed by Rh₂(OAc)₄, gave thienyl-substituted oxo aldehydes I (R¹ = H, Me, Br, CH₂COOMe; R² = H, Me, Cl) or ylides such as II. In the experiment, the researchers used many compounds, for example, Methyl 2-thienylacetate (cas: 19432-68-9Name: Methyl 2-thienylacetate).

Methyl 2-thienylacetate (cas: 19432-68-9) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Name: Methyl 2-thienylacetate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Changes of volatile compounds and odor profiles in Wuyi rock tea during processing was written by Guo, Xiangyang;Ho, Chi-Tang;Wan, Xiaochun;Zhu, Hui;Liu, Qiong;Wen, Zhen. And the article was included in Food Chemistry in 2021.Synthetic Route of C10H18O2 This article mentions the following:

Wuyi rock tea (WRT), is one kind of oolong tea and widely appreciated for its typical ′rock flavor′. The odor characteristics of WRT during processing were comprehensive investigated by gas chromatog.-mass spectrometry, sensory evaluation and odor activity value (OAV). Alcs., alkenes and esters were the main volatiles formed during tea processes, but the WRT contained more heterocyclic compounds, among which 15 N-containing volatiles were newly identified in this study, accounting for 60.52% of total amounts of volatiles in WRT. In response, the original green and chem. odors converted to roasted and woody odors, and full fire processing was effective to enhance roasted, floral and woody odors, weaken chem. odor. 2-Ethyl-3,5-dimethylpyrazine (OAV 4.71) was confirmed as the aroma-active compound of WRT with roasted odor by aroma recombination experiment In addition, strong roasted, floral and moderate woody odors were perceived as the outline of ′rock flavor′ in WRT aroma. These results provide theor. basis for processing and quality control of WRT. In the experiment, the researchers used many compounds, for example, 5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9Synthetic Route of C10H18O2).

5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Synthetic Route of C10H18O2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Cdc7 Kinase Inhibitors: 5-Heteroaryl-3-Carboxamido-2-Aryl Pyrroles as Potential Antitumor Agents. 1. Lead Finding was written by Menichincheri, Maria;Albanese, Clara;Alli, Cristina;Ballinari, Dario;Bargiotti, Alberto;Caldarelli, Marina;Ciavolella, Antonella;Cirla, Alessandra;Colombo, Maristella;Colotta, Francesco;Croci, Valter;D’Alessio, Roberto;D’Anello, Matteo;Ermoli, Antonella;Fiorentini, Francesco;Forte, Barbara;Galvani, Arturo;Giordano, Patrizia;Isacchi, Antonella;Martina, Katia;Molinari, Antonio;Moll, Jurgen K.;Montagnoli, Alessia;Orsini, Paolo;Orzi, Fabrizio;Pesenti, Enrico;Pillan, Antonio;Roletto, Fulvia;Scolaro, Alessandra;Tato, Marco;Tibolla, Marcellino;Valsasina, Barbara;Varasi, Mario;Vianello, Paola;Volpi, Daniele;Santocanale, Corrado;Vanotti, Ermes. And the article was included in Journal of Medicinal Chemistry in 2010.Computed Properties of C9H10O3S This article mentions the following:

Cdc7 serine/threonine kinase is a key regulator of DNA synthesis in eukaryotic organisms. Cdc7 inhibition through siRNA or prototype small mols. causes p53 independent apoptosis in tumor cells while reversibly arresting cell cycle progression in primary fibroblasts. This implies that Cdc7 kinase could be considered a potential target for anticancer therapy. We previously reported that pyrrolopyridinones are potent and selective inhibitors of Cdc7 kinase, with good cellular potency and in vitro ADME properties but with suboptimal pharmacokinetic profiles. Here we report on a new chem. class of 5-heteroaryl-3-carboxamido-2-substituted pyrroles that offers advantages of chem. diversification and synthetic simplification. This work led to the identification of (aminopyrimidinyl)phenylpyrrolecarboxamide I, with biochem. data and ADME profile similar to the originally reported pyrrolopyridinones but characterized by superior efficacy in an in vivo model. Derivative I represents a new lead compound worthy of further investigation toward the ultimate goal of identifying a clin. candidate. In the experiment, the researchers used many compounds, for example, Ethyl 3-oxo-3-(thiophen-2-yl)propanoate (cas: 13669-10-8Computed Properties of C9H10O3S).

Ethyl 3-oxo-3-(thiophen-2-yl)propanoate (cas: 13669-10-8) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Computed Properties of C9H10O3S

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

GCMS and FTIR spectral analysis of aqueous methylparathion biotransformation by the microbial mpd strains of Pseudomonas aeruginosa and Fusariumspp was written by Krishnaswamy, Usharani. And the article was included in Archives of Microbiology in 2021.Formula: C6H12O2 This article mentions the following:

This study aimed to find out the effective biotreatment processes of aqueous methyl parathion in stipulations of its biotransformation by potential indigenous mpd strains of Pseudomonas aeruginosa and Fusariumspp. Microbial biotransformation study of methyl parathion in contaminated synthetic wastewater at optimum conditions by P. aeruginosa mpd-5 (at temperature 33 °C, pH 7, under the aerobic condition with inoculum d. of 10⁸cells/mL) and by Fusarium spp mpd-1 (at temperature 30 °C, pH 7, under the aerobic condition with inoculum d. of 25 mgL^-1 dry biomass) was carried out. The major biodegradation compounds formed during the biotreatment process were analyzed by spectral studies using GCMS and FTIR. GCMS anal. of bacterial transformed compounds was p-nitrophenol, dimethylaminophenol, and glycyl-L-proline of 2-(3-methylpiperidino-4-5, 6-benzothiazin-4-one) and 2, 5-piperazinodione 3, 6-bis (2-methylpropyl). And the fungal transformed compounds were observed to be p-nitrophenol, phenol,2,4-Bis(1,1-Dimethylethyl), beta-L-arabinopyranoside-Me, Cyclobutanethiol, 3-2(4)-thiophenone, dihydro-5-(1-methylethyl), Benzene,1,3-bis(1,1-di-Me ethyl), Butanoic acid, 2-Me Me ester, and L-(+)-Ascorbic acid. The FTIR spectra of the mol. and the products of methyl parathion are observed to be changed in structures. It can be concluded from the aforementioned results and discussions that P. aeruginosa mpd-5 and Fusarium spp mpd-1 can be used in the biotreatment of pesticide wastewater having the high methyl parathion concentration and is possible by the indigenous microbial strains; they utilize as phosphate and carbon source of energy. Hence the strains can be used as a whole microbial cell, or its bioactive metabolites can be applied for the biotreatment of pesticide wastewater and potentially degrade methylparathion. In the experiment, the researchers used many compounds, for example, Methyl2-methylbutyrate (cas: 868-57-5Formula: C6H12O2).

Methyl2-methylbutyrate (cas: 868-57-5) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Formula: C6H12O2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

4-[4-(4-Fluorophenyl)-2-methyl-5-oxo-2,5-dihydroisoxazol-3-yl]pyridinium iodide-4-[3-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydroisoxazol-4-yl]pyridinium iodide (0.6/0.4) was written by Margutti, Simona;Schollmeyer, Dieter;Laufer, Stefan. And the article was included in Acta Crystallographica, Section E: Structure Reports Online in 2008.Synthetic Route of C10H11FO2 This article mentions the following:

The crystal structure of 4-[4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydroisoxazol-3-yl]pyridinium iodide-4-[3-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydroisoxazol-4-yl]pyridinium iodide (0.6/0.4), C₁₆H₁₆FN₂O₂⁺·I^–, was determined as part of a study of the biol. activity of isoxazolone derivatives as p38 mitogen-activated protein kinase (MAPK) inhibitors. The x-ray crystal structure of 4-[4-(4-fluorophenyl)-2-Me-5-oxo-2,5-dihydroisoxazol-3-yl]pyridinium iodide showed the regioisomer 4-[3-(4-fluorophenyl)-2-Me-5-oxo-2,5-dihydroisoxazol-4-yl]pyridinium iodide. The synthesis of the former compound was achieved by reacting 4-(4-fluorophenyl)-3-(4-pyridyl)isoxazol-5(2H)-one after treatment with Et₃N in DMF, with iodomethane. The unexpected formation of the regioisomer could be explained by a rearrangement occurring via aziridine of the isoxazolone compound The regioisomers have site occupancies of 0.632(4)/0.368(4). The 2 6 members rings make a dihedral angle of 66.8(2)°. Crystallog. data are given. In the experiment, the researchers used many compounds, for example, Ethyl 2-(4-fluorophenyl)acetate (cas: 587-88-2Synthetic Route of C10H11FO2).

Ethyl 2-(4-fluorophenyl)acetate (cas: 587-88-2) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Synthetic Route of C10H11FO2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Synthesis of 5-Iodo-1,2,3,4-tetrahydropyridines by Rhodium-Catalyzed Tandem Nucleophilic Attacks Involving 1-Sulfonyl-1,2,3-triazoles and Iodides was written by Man, Zengming;Dai, Haican;Shi, Yinping;Yang, Dongdong;Li, Chuan-Ying. And the article was included in Organic Letters in 2016.Synthetic Route of C10H14O4 This article mentions the following:

Sodium iodide is used for the first time as a nucleophile to trap an α-imino rhodium carbene, which triggers a tandem process involving intermol. nucleophilic attack and intramol. S_N2 reaction. A series of 5-iodo-1,2,3,4-tetrahydropyridines are obtained in high yield, and the synthetic utility of the products is demonstrated in cross-coupling reactions and the construction of biorelated polycyclic compounds In the experiment, the researchers used many compounds, for example, Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9Synthetic Route of C10H14O4).

Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Synthetic Route of C10H14O4

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Biplot investigation for essential oil yield and chemical compositions under the Deccan Plateau region of southern India in cultivars of Java citronella (Cymbopogon winterianus Jowitt) was written by Kumar, Ashish;Jnanesha, A. C.;Lal, R. K.;Chanotiya, C. S.;Srivastava, Shubham;Pant, Yatish. And the article was included in Industrial Crops and Products in 2022.Formula: C12H20O2 This article mentions the following:

The aromatic grass Java Citronella (Cymbopogon winterianus Jowitt) belongs to the Poaceae family. Citronella essential oil is used to extract the aroma chems. geraniol and citronellal, which can then be converted into citronellol, hydroxy citronellol, synthetic menthol, and geraniol esters. In the Deccan Plateau region of southern India, farmers have a tough time determining which kind would produce high-quality essential oil. As a result, the goal of this study was to evaluate five java citronella cultivars in the Deccan Plateau region of south India and choose the best variety (or varieties) for large-scale production in the Deccan Plateau region. For evaluation, scientists from CSIR-CIMAP, RC, Hyderabad, India, used a three-time replicated randomized complete block design with a plot size of 3.0 m² from 2017 to 2018 and 2018-2019. In Java citronella Java I, Jc-5 was the most stable and high-yielding genotype, though Jc-3 >Jc-2 >Jc-1 in the order performed better in Java citronella Java II type. This is due to the high stability/strong consistency across the years. Based on average performance and stability for higher-quality essential oil yield, these Java citronella genotypes are recommended for large-scale cultivation in the Deccan Plateau region of southern India. In the experiment, the researchers used many compounds, for example, (E)-3,7-Dimethylocta-2,6-dien-1-yl acetate (cas: 105-87-3Formula: C12H20O2).

(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate (cas: 105-87-3) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Formula: C12H20O2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups was written by Custelcean, Radu;Moyer, Bruce A.;Hay, Benjamin P.. And the article was included in Chemical Communications (Cambridge, United Kingdom) in 2005.Recommanded Product: 3-Cyanophenylisocyanate This article mentions the following:

A functional coordination polymer decorated with urea hydrogen-bonding donor groups was designed for optimal binding of sulfate. Self-assembly of a tripodal tris-urea linker, tris{2-(3-cyanophenylureyl)ethyl}amine (L), with Ag₂SO₄ gave a 1-dimensional metal-organic framework, {[Ag₂(L)₂(H₂O)₂](SO₄)}_n (1), that encapsulates SO₄^2- anions via twelve complementary hydrogen bonds, which represents the highest coordination number observed for sulfate in a natural or synthetic host. L and 1 were characterized by x-ray diffraction. In the experiment, the researchers used many compounds, for example, 3-Cyanophenylisocyanate (cas: 16413-26-6Recommanded Product: 3-Cyanophenylisocyanate).

3-Cyanophenylisocyanate (cas: 16413-26-6) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Recommanded Product: 3-Cyanophenylisocyanate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Oral acute toxicity, influence on the gastrointestinal microbiota and in vivo anti-salmonellosis effect of Zizyphus lotus (L.) and Ruta chalepensis (L.) essential oils was written by Bekkar, Nour El Houda;Meddah, Boumediene;Keskin, Bahadir;Sonnet, Pascal. And the article was included in Journal of Applied Biotechnology Reports in 2021.Recommanded Product: 5-Hexyldihydrofuran-2(3H)-one This article mentions the following:

The aim of this study was to evaluate the chem. composition of Zizyphus lotus and Ruta chalepensis essential oils (EOs), the oral acute toxicity, influence on the gastrointestinal microbiota and the in vivo anti-salmonellosis effect. The EOs were isolated using the steam distillation process, and bioactive components were identified by gas chromatog.-mass spectrometry (GC-MS) anal. Oral acute toxicity, influence on the gastrointestinal flora composition and the anti-salmonellosis effect were elucidated using in vivo methods on exptl. animals. The GC-MS allowed us to identify 33 and 58 components in Z. lotus and R. chalepensis, resp. Di-isooctyl phthalate (89.857%) was found to be the major compound identified in Z. lotus. The main compounds in R. chalepensis were 2-undecanone (26.528%) followed by 2-nonanone (13.404%). The LD50 of EOs was found to be greater than 5000 mg/kg. Also, no neg. influence to intestinal microbiota was detected. An important decrease in S. enterica ssp arizonae cells achieving a bactericidal effect was recorded in rats treated with the EOs of both plants at a dose of 400 mg/kg. In parallel, an important significant (P < 0.05) increase in lymphocytes number was observed for all tested animals. A decrease in alk. phosphatase (ALP), amino alanine transferase (ALT) and aspartate aminotransferase (AST) levels was observed Furthermore, a reduced blood erythrocyte sedimentation rate (ESR) was recorded in treated animals. The Z. lotus and R. chalepensis act effectively as anti-salmonellosis agents, which support the use of these plants to cure gastrointestinal infections. In the experiment, the researchers used many compounds, for example, 5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9Recommanded Product: 5-Hexyldihydrofuran-2(3H)-one).

5-Hexyldihydrofuran-2(3H)-one (cas: 706-14-9) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Recommanded Product: 5-Hexyldihydrofuran-2(3H)-one

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics