Month: February 2023

Synthesis, carbonic anhydrase II/IX/XII inhibition, DFT, and molecular docking studies of hydrazide-sulfonamide hybrids of 4-methylsalicyl- and acyl-substituted hydrazide was written by Khushal, Adil;Mumtaz, Amara;Shadoul, Wamda Ahmed;Zaidi, Syeda Huda Mehdi;Rafique, Hummera;Munir, Abida;Maalik, Aneela;Shah, Syed Jawad Ali;Baig, Ayesha;Khawaja, Wajiha;Al-Rashida, Mariya;Hashmi, Muhammad Ali;Iqbal, Jamshed. And the article was included in BioMed Research International in 2022.Reference of 81245-24-1 This article mentions the following:

Synthesis of hydrazide-sulfonamide hybrids I [R = 4-Me, 3-MeO, 2-MeO-4-Me, 2-HO-4-Me, R¹ = 4-MeC₆H₄, 4-MeOC₆H₄, 4-O₂NC₆H₄, 4-BrC₆H₄, 2-naphthyl, n = 0, 1] was carried out by the reaction of aryl and acyl hydrazides with substituted sulfonyl chlorides. Final product formation was confirmed by FT-IR, NMR, and EI-MS. D. functional theory (DFT) calculations were performed on all the synthesized compounds to get the ground-state geometries and compute NMR properties. NMR computations were in excellent agreement with the exptl. NMR data. All the synthesized hydrazide-sulfonamide hybrids I were evaluated in vitro against CA II, CA IX, and CA XII isoenzymes for their carbonic anhydrase inhibition activities. Among the entire series, only compounds I [R = 2-MeO-4-Me, R¹ = 4-MeC₆H₄, n = 0; R = 3-MeO, R¹ = 4-O₂NC₆H₄, 2-naphthyl, n = 1] were highly selective inhibitors of hCA IX and did not inhibit hCA XII. To investigate the binding affinity of these compounds, mol. docking studies of compounds I [R = 3-MeO, R¹ = 4-O₂NC₆H₄, 2-naphthyl, n = 1] were carried out against both hCA IX and hCA XII. By using BioSolveIT’s SeeSAR software, further studies to provide visual clues to binding affinity indicate that the structural elements that were responsible for this were also studied. The binding of these compounds with hCA IX was highly favorable (as expected) and in agreement with the exptl. data. In the experiment, the researchers used many compounds, for example, Methyl 2-methoxy-4-methylbenzoate (cas: 81245-24-1Reference of 81245-24-1).

Methyl 2-methoxy-4-methylbenzoate (cas: 81245-24-1) 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. 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. Reference of 81245-24-1

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

Synthesis and pharmacological properties of ureidomethylcarbamoylphenylketone derivatives. A new potent and subtype-selective nonpeptide CCK-B/gastrin receptor antagonist, S-0509 was written by Hagishita, Sanji;Murakami, Yosushi;Seno, Kaoru;Kamata, Susumu;Haga, Nobuhiro;Konoike, Toshiro;Kanda, Yasuhiko;Kiyama, Ryuichi;Shiota, Takeshi;Ishihara, Yasunobu;Ishikawa, Michio;Shimamura, Mayumi;Abe, Koji;Yoshimura, Koji. And the article was included in Bioorganic & Medicinal Chemistry in 1997.Recommanded Product: 16413-26-6 This article mentions the following:

A novel series of CCK-B/gastrin receptor antagonists-ureidomethylcarbamoylphenylketone derivatives-were designed, synthesized, and evaluated for activity. Structure-activity relationship studies revealed the importance of a carboxylic acid at substituent R₂ and a tert-butoxycarbonyl group at R₁ in structure A. Ureidomethylcarbamoylphenylketone PhCO-2-C₆H₄N(CH₂CO₂CMe₃)COCH₂NHCONHC₆H₄-3-CO₂H (I) (S-0509) showed remarkable affinity for the CCK-B/gastrin receptor and a subtype selectivity profile in vitro. Administration (id) of I led to excellent inhibition of gastric acid secretion induced by pentagastrin in anesthetized rats with an ED₅₀ value of 0.014 mg/kg. Furthermore, I proved to have poor blood-brain permeability by its small effect on enhancement of morphine analgesia. Thus, I has an increase in selectivity for the peripheral effects of gastrin antagonism from the central effects of CCK-B antagonism. In the experiment, the researchers used many compounds, for example, 3-Cyanophenylisocyanate (cas: 16413-26-6Recommanded Product: 16413-26-6).

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. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Recommanded Product: 16413-26-6

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

Associations between phthalic acid esters in household dust and childhood asthma in Shanghai, China was written by Zhang, Jialing;Sun, Chanjuan;Lu, Rongchun;Zou, Zhijun;Liu, Wei;Huang, Chen. And the article was included in Environmental Research in 2021.Reference of 84-61-7 This article mentions the following:

Phthalic acid esters (PAEs) have a neg. impact on human health and are widely distributed in China. As part of the China, Children, Home, Health (CCHH) study, we investigated the associations between childhood asthmatic symptoms and PAEs in settled house dust in Shanghai, China. We found that di-2-ethylhexyl phthalate (DEHP), di-Bu phthalate (DBP), and diisobutyl phthalate (DiBP) were abundant in the indoor environment. A total of 27% of children suffered from diagnosed asthma. The Mann-Whitney U test and multiple logistic regression were used to obtain the associations between PAEs and childhood asthmatic symptoms. Stratification anal. was performed to reveal the influence of gender on the associations between PAE exposure and target symptoms. Compared with low concentrations of PAEs, high concentrations of high mol. weight PAEs (HMW-PAEs) were significantly associated with childhood diagnosed asthma (adjusted odds ratios (AORs) > 1, P < 0.05). Moreover, significantly neg. associations were found between high concentrations of DiBP and current cough (AORs<1, P < 0.05). All significantly pos. associations were observed among girls, and most of the associations of di-Me phthalate (DMP) and di-Et phthalate (DEP) exposure with the studied symptoms among girls were higher than those among boys. Exposure to PAEs may be a risk factor for asthmatic symptoms in children, especially in girls. In the experiment, the researchers used many compounds, for example, Dicyclohexyl phthalate (cas: 84-61-7Reference of 84-61-7).

Dicyclohexyl phthalate (cas: 84-61-7) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. 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.Reference of 84-61-7

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

Oligosaccharide-camptothecin conjugates as potential antineoplastic drugs: Design, synthesis and biological evaluation was written by Li, Maolin;Ye, Wenchong;Fu, Kaishuo;Cui, zhou;Shi, Yonghui;Huang, Weiping;Chen, Wenming;Hu, Jiliang;Jiang, Zhilin;Zhou, Wen. And the article was included in European Journal of Medicinal Chemistry in 2020.Safety of (2S,3R,4S,5S,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate This article mentions the following:

Thirty novel 20 (S)-O-linked camptothecin (CPT) glycoconjugates were synthesized. They showed more potent in vitro cytotoxicities over irinotecan, but very weak direct topoisomerase I (Topo I) inhibition was observed at 100.0μM. Oligosaccharide types, length of a PEG linker and acetyl groups exerted obvious effects on cytotoxicity, selectivity, water solubility and stability of the newly synthesized CPT glycoconjugates. Construct 40, with a bleomycin (BLM) disaccharide linked to diethylene glycol in the introduced ester moiety, demonstrated a superior antitumor activity and a distinct selectivity compared to CPT. No toxicity was detectable in animal acute toxicity i.v. (160 mg/kg). Collectively, attachment of oligosaccharides with tumor targeting to 20 (S)-OH of CPT could offer a solution to the daunting problems posed by current Topo I poisons. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate (cas: 4163-60-4Safety of (2S,3R,4S,5S,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate).

(2S,3R,4S,5S,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate (cas: 4163-60-4) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Safety of (2S,3R,4S,5S,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate

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

Comprehensive chemical characterisation of Durio zibethinus was written by Chua, L. S.;Lee, Y. C.. And the article was included in Acta Alimentaria in 2020.SDS of cas: 868-57-5 This article mentions the following:

This study investigated the chem. properties of Durio zibethinus (Durian) in Malaysia. The cultivars included in the present study were D101, D197, and Kampung. A wide range of chem. properties such as proximate nutritional content, minerals, total phenolic content was analyzed using established anal. methods. The antioxidant capacity in term of free radical scavenging activity was determined using colorimetric assay, whereas metabolite profiles of samples were analyzed by hyphenated high throughput tool like GC-MS. The results showed that D197 durian had the highest content of ash, protein, fat, and carbohydrate, but the lowest moisture level. Potassium was found to be the highest mineral (8.68-11.36 mg g^-1), followed by sodium (3.2-7.6 mg g^-1), magnesium (0.86-1.88 mg g^-1), and calcium (2.74-3.80 mg g^-1) in the tested cultivars. The major sulfur containing compounds (% relative peak area) such as hydrogen sulfide (5.0-8.3%), methanethiol (0.5-1.0%), ethanethiol (20.7-35.0%), 1-propanethiol (2.7-9.5%), and di-Et disulfide (0.6-1.9%), and esters, especially Et 2-methylbutanoate (10.0-15.0%), Me 2-methylbutanoate (1.0%), and Pr 2-methylbutanoate (1.5%) were detected when fresh samples were heated in headspace GC-MS. However, those compounds evaporated during ultrasound assisted extraction and oven drying even at 40°C. In the experiment, the researchers used many compounds, for example, Methyl2-methylbutyrate (cas: 868-57-5SDS of cas: 868-57-5).

Methyl2-methylbutyrate (cas: 868-57-5) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. 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.SDS of cas: 868-57-5

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

Some intermediate bio-transformants during biodegradation of high molecular weight phenanthrene and fluoranthene by cyanobacterial species – Aulosira fertilissima ghose was written by Nirmal Kumar, J. I.;Barot, Megha;Khan, Shamiyan R.. And the article was included in International Journal of Applied Sciences and Biotechnology in 2013.Quality Control of Dimethyl decanedioate This article mentions the following:

The PAHs compounds are known to be carcinogenic, teratogenic, mutagenic and toxic to all living organism. Handful of literature is available on biodegradation of these compounds by bacteria and fungi, however, scanty work is done by using microalgae on biodegradation of these two PAHs. In this investigation, the efficiency of Aulosira fertilissima Ghose to remove fluoranthene (0.001gm.ml-1), phenanthrene (0.001gm.ml-1) and a mixture of both (each at concentration of 0.0005gm.ml-1) were evaluated for intermediate bio-transformants during biodegradation by using GCMS. The result showed that the efficiency of Aulosira fertilissima for removal and biodegradation of phenanthrene was higher than fluoranthene, indicate fluoranthene was more stable and recalcitrant. PAHs uptake after 7-days of treatment was 80% and 66% of these phenanthrene and fluoranthene ,resp. by the cyanobacteria .The synergetic effect of fluoranthene on phenanthrene was observed, presence of fluoranthene stimulate the degradation of phenanthrene due to which phenanthrene produce more bio-transformants . Some intermediates were observed like Me linoleate, 4-(2,2- dimethyl-6-methylenecyclohexylidene)-3-methyl-,(Z)- etc. for phenanthrene biodegradation process while 2,3-dihydrofluoranthene, (1R,5R)-2-isopropyl-5-methylcyclohexanol, for fluoranthene degradation Moreover, 3-isopropylidene-2,2-dimethyl-6-phenyl-1,4-oxathiane, 7- phenyltridecane, diphenylacetylene, for mixture of two PAHs applied. In the experiment, the researchers used many compounds, for example, Dimethyl decanedioate (cas: 106-79-6Quality Control of Dimethyl decanedioate).

Dimethyl decanedioate (cas: 106-79-6) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. 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.Quality Control of Dimethyl decanedioate

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

Synthesis of Nine-Membered Carbocycles by the [4+3+2] Cycloaddition Reaction of Ethyl Cyclopropylideneacetate and Dienynes was written by Saito, Shinichi;Maeda, Kyotaro;Yamasaki, Ryu;Kitamura, Takuya;Nakagawa, Minami;Kato, Korehito;Azumaya, Isao;Masu, Hyuma. And the article was included in Angewandte Chemie, International Edition in 2010.Safety of Diethyl 2-(prop-2-yn-1-yl)malonate This article mentions the following:

In presence of [Ni(cod)₂] and PPh₃, [4+3+2] cycloaddition reactions of Et cyclopropylideneacetate and dienynes gave nine-membered carbocyclic compounds E.g., reaction of Et cyclopropylideneacetate and (E)-2-[2-methyl-2,4-pentadienyl]-2-(2-propynyl)malonic acid di-Et ester gave 57% bicyclic compound I. In the experiment, the researchers used many compounds, for example, Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9Safety of Diethyl 2-(prop-2-yn-1-yl)malonate).

Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9) 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. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Safety of Diethyl 2-(prop-2-yn-1-yl)malonate

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

Key volatile compounds of ‘Fuji Kiku’ apples as affected by the storage conditions and shelf life: Correlation between volatile emission by intact fruit and juice extracted from the fruit was written by Donadel, Jossie Zamperetti;Thewes, Fabio Rodrigo;Anese, Rogerio de Oliveira;Schultz, Erani Eliseu;Berghetti, Magno Roberto Pasquetti;Ludwig, Vagner;Klein, Bruna;Cichoski, Alexandre Jose;Barin, Juliano Smanioto;Both, Vanderlei;Brackmann, Auri;Wagner, Roger. And the article was included in Food Research International in 2019.Related Products of 868-57-5 This article mentions the following:

For the ‘Fuji Kiku’ apple, this study aimed: (i) to evaluate the volatile compounds (VCs) from headspace storage chambers with static controlled atm. (CA) and with dynamic controlled atm. based on chlorophyll fluorescence (DCA-CF) and based on RQ (DCA-RQ1.5) at ninth month of storage, during 1 and 7 days of shelf life of intact fruit, and in apple juice headspace and (ii) to determine the correlation of the VCs in the headspace from storage chambers and fruit during shelf life with the headspace VCs from apple juice as markers of quality. The VCs were isolated by solid phase microextraction (HS-SPME) and analyzed by gas chromatog. In the storage chambers, Et linear chain esters were detected mainly in DCA-RQ1.5, while acetaldehyde and (E)-2-hexenal were more abundant in DCA-CF. At seven days of shelf life, fermentative metabolic compounds had reduced emissions given the opening time of the chamber, while there were higher emissions of branched chain esters, especially Et 2-Me butanoate in DCA-RQ1.5. The correlation was high and pos. between the VCs present in the juice and those emitted by the intact fruit during seven days of shelf life, demonstrating that the concentration of VCs in juice can be used to estimate the emissions from whole fruit. DCA-RQ1.5 storage promoted the synthesis of VCs typical of the ‘Fuji’ apple aroma after a prolonged storage period, even under extremely low partial pressure of oxygen (average 0.15 kPa), contributing to better quality control of characteristic fruit odor and aroma. In the experiment, the researchers used many compounds, for example, Methyl2-methylbutyrate (cas: 868-57-5Related Products of 868-57-5).

Methyl2-methylbutyrate (cas: 868-57-5) 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. 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. Related Products of 868-57-5

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

Controlled free-radical copolymerization of maleic anhydride and divinyl ether in the presence of reversible addition-fragmentation chain-transfer agents¹ was written by Serbin, A. V.;Karaseva, E. N.;Dunaeva, I. V.;Krut’ko, E. B.;Talyzenkov, Yu. A.;Filatova, M. P.;Chernikova, E. V.. And the article was included in Polymer Science, Series B in 2011.COA of Formula: C14H12S2 This article mentions the following:

The free-radical alternating cyclocopolymn. of maleic anhydride and divinyl ether is studied at 60-80° in the presence of benzyl dithiobenzoate and dibenzyl trithiocarbonate as reversible addition-fragmentation chain-transfer agents. The structure of the repeating unit of the cyclocopolymer prepared in the presence of a reversible addition-fragmentation chain-transfer agent coincides with the structure of the repeating unit of the copolymer synthesized under the conditions of conventional free-radical cyclocopolymn. When the cyclocopolymer is used as a reversible addition-fragmentation chain transfer agent, a successive increase in the mol. mass of the copolymer with conversion and formation of the block copolymer in the polymerization of styrene are unambiguous evidence that the copolymerization proceeds according to the pseudoliving radical mechanism. In the experiment, the researchers used many compounds, for example, Benzyl benzodithioate (cas: 27249-90-7COA of Formula: C14H12S2).

Benzyl benzodithioate (cas: 27249-90-7) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. 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. COA of Formula: C14H12S2

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

Synthesis and evaluation of phospholipid analogs as inhibitors of cobra venom phospholipase A₂ was written by Yuan, Wei;Berman, Richard J.;Gelb, Michael H.. And the article was included in Journal of the American Chemical Society in 1987.Name: Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate This article mentions the following:

Analogs of phospholipids that contain fluoro ketone, ketone, and alc. replacements for the ester at the 2-position of the glycerol backbone were prepared and analyzed as inhibitors of phospholipase A₂ from Naja naja naja venom. Phospholipid analogs were studied that contain two alkyl chains, e.g., I as well as single chain compounds, e.g., II that lack C(1) of the glycerol backbone and the attached acyl unit. Compounds that contain both long and medium length alkyl chains were studied. All of the potential inhibitors were tested in a well-defined mixed micelle system in which both the substrates and the inhibitors were incorporated into Triton X-100 micelles. The best inhibitors studied were the single chain fluoro ketones despite the fact that the enzyme has a strong preference for two-chain lipids. The most potent compound was found to have a dissociation constant some 1000-3000-fold lower than the Michaelis constant for dipalmitoyl phosphatidylcholine substrate. ¹⁹F-NMR studies of the fluoro ketone phospholipid analogs in micelles show that whereas the single chain compounds are partially in the hydrated-ketone form, the two-chain compounds are less than 0.1% hydrated. In every case studied, potent inhibition of phospholipase A₂ was observed only with those compounds that are significantly hydrated in the micelle, and it is suggested that the hydrated fluoro ketone containing phospholipid analogs are the species responsible for the inhibition. In addition, the single chain fluoro ketones were better inhibitors than single and double chain alc. and ketone analogs. Previous studies have shown that the cobra venom enzyme is activated by choline-containing lipids, and evidence is presented for the binding of the hydrated fluoro ketone inhibitors selectively to the activated enzyme. In the experiment, the researchers used many compounds, for example, Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate (cas: 82962-54-7Name: Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate).

Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate (cas: 82962-54-7) 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. 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.Name: Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate

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