Day: April 2, 2021

One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 52356-01-1, Name is 2-Hydrazinobenzoic acid hydrochloride, formurla is C7H9ClN2O2. In a document, author is GAO, JL, introducing its new discovery. Formula: C7H9ClN2O2.

AN AUTOMATED PROCEDURE FOR SIMULATING CHEMICAL-REACTIONS IN SOLUTION – APPLICATION TO THE DECARBOXYLATION OF 3-CARBOXYBENZISOXAZOLE IN WATER

A combined Monte Carlo quantum mechanical and molecular mechanical (QM/MM) simulation method is described for the investigation of the solvent effects on chemical reactions, In the present approach, ab initio molecular orbital calculations are first used to locate the transition state, from which the reaction path is determined by using Gaussian 90. Then, free energy changes between adjacent structures generated along this intrinsic reaction path are evaluated via statistical perturbation theory using the combined QM/MM-AM1/TIP3P potential. Since empirical parametrization of the reaction system is not needed in these calculations, the method presented here is essentially an automated procedure for simulating reactions in solution, which may be conveniently used by organic chemists. We have employed the procedure to examine the decarboxylation of 3-carboxybenzisoxazole in aqueous solution. The predicted free energy of activation is 26.1 +/- 0.3 kcal/mol, in excellent agreement with the experimental value of 26.3 kcal/mol. Analyses of the contributing factors in solute-solvent interaction suggest that the aqueous solvent effect is primarily due to the difference in the intrinsic (in vacuo) charge distributions between the reactant and transition state. Solvent polarization contributes significantly to the solute-solvent interaction; however, the nature of the electronic polarization of the reactant and the transition state is markedly different.

If you are hungry for even more, make sure to check my other article about 52356-01-1, Formula: C7H9ClN2O2.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Electric Literature of 98-89-5, Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 98-89-5, Name is Cyclohexanecarboxylic acid, SMILES is O=C(C1CCCCC1)O, belongs to Benzisoxazole compound. In a article, author is Sudharsana, S., introduce new discover of the category.

Molecular docking and simulation studies of 3-(1-chloropiperidin-4-yl)-6-fluoro benzisoxazole 2 against VP26 and VP28 proteins of white spot syndrome virus

White spot syndrome virus (WSSV), an aquatic virus infecting shrimps and other crustaceans, is widely distributed in Asian subcontinents including India. The infection has led to a serious economic loss in shrimp farming. The WSSV genome is approximately 300 kb and codes for several proteins mediating the infection. The envelope proteins VP26 and VP28 play a major role in infection process and also in the interaction with the host cells. A comprehensive study on the viral proteins leading to the development of safe and potent antiviral therapeutic is of adverse need. The novel synthesized compound 3-(1-chloropiperidin-4-yl)-6-fluoro benzisoxazole 2 is proved to have potent antiviral activity against WSSV. The compound antiviral activity is validated in freshwater crabs (Paratelphusa hydrodomous). An in silico molecular docking and simulation analysis of the envelope proteins VP26 and VP28 with the ligand 3-(1-chloropiperidin-4-yl)-6-fluoro benzisoxazole 2 are carried out. The docking analysis reveals that the polar amino acids in the pore region of the envelope proteins were involved in the ligand binding. The influence of the ligand binding on the proteins is validated by the molecular dynamics and simulation study. These in silico approaches together demonstrate the ligand’s efficiency in preventing the trimers from exhibiting their physiological function.

Electric Literature of 98-89-5, One of the oldest and most widely used commercial enzyme inhibitors is aspirin, which selectively inhibits one of the enzymes involved in the synthesis of molecules that trigger inflammation. you can also check out more blogs about 98-89-5.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 815-17-8, Name is 3,3-Dimethyl-2-oxobutanoic acid, molecular formula is C6H10O3, belongs to Benzisoxazole compound, is a common compound. In a patnet, author is NAKASA, H, once mentioned the new application about 815-17-8, Safety of 3,3-Dimethyl-2-oxobutanoic acid.

CHARACTERIZATION OF HUMAN LIVER MICROSOMAL CYTOCHROME-P450 INVOLVED IN THE REDUCTIVE METABOLISM OF ZONISAMIDE

Zonisamide (1,2-benzisoxazole-3-methanesulfonamide) was metabolized to 2-sulfamoylacetylphenol (SMAP) in human liver microsomes under anaerobic conditions. The formation of SMAP was remarkably inhibited by cimetidine, n-octylamine, ketoconazole, and carbon monoxide, indicating that a cytochrome P450 is involved in the metabolism of zonisamide to SMAP in human liver microsomes. The SMAP-producing activity did not correlate with the spectrally determined amount of cytochrome P450. In contrast, the SMAP-producing activity from zonisamide correlated closely with the activity of testosterone 6beta-hydroxylase (r2 = 0.96) and correlated slightly but significantly with the activity of imipramine 2-hydroxylase (r2 = 0.28), but not with those of aniline hydroxylase (r2= 0.09) or benzphetamine N-demethylase (r2= 0.20). In addition, immunoquantitation of cytochrome P450 enzymes in 21 human liver microsomal samples revealed that SMAP formation correlated closely with the amount of P450 3A enzyme and correlated moderately well with that of P450 2D6 but not with that of P450 2C enzyme in human liver microsomes. P450 3A4 exhibited SMAP-producing activity in a reconstituted monooxygenase system. The metabolism of zonisamide to SMAP was almost completely inhibited by anti-P450 3A4 antibody but not by anti-P450 2C9 or anti-P450 2D6 antibodies, suggesting that the amount of P450 3A enzyme may be a major factor influencing the level of metabolism of zonisamide to SMAP in human liver microsomes.

We¡¯ll also look at important developments in the pharmaceutical industry because understanding organic chemistry is important in understanding health, medicine, 815-17-8. The above is the message from the blog manager. Safety of 3,3-Dimethyl-2-oxobutanoic acid.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. In an article, author is Ashwini, Nanjundaswamy, once mentioned the application of 627-03-2, Name is 2-Ethoxyacetic acid, molecular formula is C4H8O3, molecular weight is 104.11, MDL number is MFCD00004310, category is Benzisoxazole. Now introduce a scientific discovery about this category, Recommanded Product: 2-Ethoxyacetic acid.

Synthesis of 1,2-benzisoxazole tethered 1,2,3-triazoles that exhibit anticancer activity in acute myeloid leukemia cell lines by inhibiting histone deacetylases, and inducing p21 and tubulin acetylation

1,2,3-Triazole-based heterocycles have previously been shown to possess significant anticancer activity in various tumor models. In the present study, we attached a 1,2,3-triazole moiety to the third position of a 1,2-benzisoxazole heterocycle via copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) with various alkynes and established for the title compounds significant antiproliferative effect against human acute myeloid leukemia (AML) cells. Among the tested compounds, 3-(4-(4-phenoxyphenyl)-1H-1,2, 3-triazol-1-yl) benzo[d] isoxazole (PTB) was found to be the most potent antiproliferative agent with an IC50 of 2 mu M against MV4-11 cells using MTT assay. Notably, PTB induced cytotoxicity in MOLM13, MOLM14 and MV4-11 cells with selectivity over normal bone marrow cells (C57BL/6). Furthermore, PTB was found to induce cytotoxicity by increasing apoptosis of AML cells (MOLM13, MOLM14 and MV4-11) as well as sub-G1 cell population and apoptotic cells at submicromolar concentrations, as shown by flow cytometry and Annexin-V staining, respectively. On the protein level we suggested histone deacetylases (HDACs) as the potential protein target of those compounds in silico, and the predicted target was next experimentally validated by measuring the variations in the levels of p21, cyclin D and acetylation of histone H3 and tubulin. Molecular docking analysis of the title compounds with the second deacetylase domain of HDAC6 displayed high degree of shape complementarity to the binding site of the enzyme, forming multiple molecular interactions in the hydrophobic region as well as a hydrogen bond to the phenol side-chain of Tyr-782. Thus, 1,2,3-triazole derivatives appear to represent a class of novel, biologically active ligands against histone deacetylases which deserve to be further evaluated in their applications in the cancer field. (c) 2015 Elsevier Ltd. All rights reserved.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. SDS of cas: 298-12-4, 298-12-4, Name is 2-Oxoacetic acid, SMILES is OC(=O)C=O, in an article , author is Demyttenaere-Kovatcheva, A, once mentioned of 298-12-4.

Identification of the structural requirements of the receptor-binding affinity of diphenolic azoles to estrogen receptors alpha and beta by three-dimensional quantitative structure-activity relationship and structure-activity relationship analysis

Three-dimensional (31)) quantitative structure-activity relationship (QSAR) and structure-activity relationship (SAR) analyses were applied concurrently to a data set of highly selective estrogen receptor beta (ER beta) agonists. The data set consisted of diphenolic azoles characterized by similar structural skeletons but with different binding modes to the estrogen receptor site. Models were developed separately with respect to the relative binding affinities (RBAs) to ER alpha and ER beta. Steric and electrostatic fields were calculated for a training set of 72 compounds using comparative molecular field analysis (CoMFA). The model developed for ER alpha RBA yielded R-2 of 0.91 and q(cv)(2) of 0.60. The model developed for ER beta RBA yielded R-2 of 0.95 and q(cv)(2) of 0.40. Both models were validated successfully using an external test set of 32 compounds. A new concept of test set evaluation based on the variability of the biological response due to the variability of the living organism has been introduced. The CoMFA analysis was supported by a SAR study. In addition to the most favorable steric and electrostatic regions identified by CoMFA, a number of structural descriptors were identified as being important for binding. These are the number of substituents attached to the main skeleton of each compound, the largest distance between the oxygen atoms of each molecule, and the angle defined by the planes that split the phenyl or the naphthyl and the benzisoxazole or the benzoxazole moiety in a morphometrically longitudinal way.

But sometimes, even after several years of basic chemistry education, it is not easy to form a clear picture on how they govern reactivity! 298-12-4, you can contact me at any time and look forward to more communication. SDS of cas: 298-12-4.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Synthetic Route of 6108-17-4, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 6108-17-4, Name is Lithium acetate dihydrate, SMILES is CC([O-])=O.[H]O[H].[H]O[H].[Li+], belongs to Benzisoxazole compound. In a article, author is Chicha, Hakima, introduce new discover of the category.

Reduction of 3-nitrophthalic anhydride by SnCl2 in different alcohols: a simple synthesis of alkyl 1,3-dihydro-3-oxo-2,1-benzisoxazole-4-carboxylates

A new, mild and efficient process is developed for the synthesis of alkyl 1,3-dihydro-3-oxo-2,1-benzisoxazole-4-carboxylates through the reduction of 3-nitrophthalic anhydride by SnCl2 in different alcohols. The synthesis of benzisoxazoles bearing a sulfonamide functionality is also reported. The structure of sulfonamide 8d is confirmed by X-ray diffraction analysis. (c) 2013 Elsevier Ltd. All rights reserved.

Synthetic Route of 6108-17-4, One of the oldest and most widely used commercial enzyme inhibitors is aspirin, which selectively inhibits one of the enzymes involved in the synthesis of molecules that trigger inflammation. you can also check out more blogs about 6108-17-4.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 600-18-0, Name is 2-Oxobutanoic acid, molecular formula is C4H6O3. In an article, author is Hasegawa, H,once mentioned of 600-18-0, Product Details of 600-18-0.

Utilization of zonisamide in patients with chronic pain or epilepsy refractory to other treatments: a retrospective, open label, uncontrolled study in a VA hospital

Objectives: Zonisamide (1,2-benzisoxazole-3-methanesulfonamide) is a novel antiseizure medication approved for use in the United States as adjunct therapy in the treatment of partial seizures in adults with epilepsy. It has also been used to treat other conditions including intractable pain. The aim of this study was to determine the usefulness of zonisamide in patients whose seizures were not controlled after having been treated with at least three other currently available anticonvulsant medications or in patients whose pain control was suboptimal despite the use of commonly used drug regimens. Methods: This was a retrospective study documenting the efficacy of zonisamide in 48 consecutive patients who presented at an outpatient neurology clinic at a Veterans Administration hospital. The patients were diagnosed with refractory partial seizures (n = 21) or a variety of intractable neuropathic pain syndromes (n = 27). Results: Sixteen out of 21 seizure patients (76%) experienced a 50% or greater reduction in seizure frequency when zonisamide (1100-200 mg daily) was added to their existing anticonvulsant medication regimen. Of 27 patients with neuropathic pain, 17 (59%) responded to zonisamide, reporting subjective reduction in pain by at least 50%. The most common adverse events were gastrointestinal upset, somnolence, and one case of skin rash. Conclusions: In this study, zonisamide appeared to be an effective adjunct therapy in the treatment of partial seizures in adults who continued to experience frequent episodes while taking other anticonvulsant medications, and in adults whose neuropathic pain was not well controlled with analgesics. These promising results must be tempered by the fact that this investigation included a small patient population in an uncontrolled study design. Further research into the efficacy and tolerability of zonisamide in these areas is warranted.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

In an article, author is Uto, Yoshikazu, once mentioned the application of 6108-17-4, Product Details of 6108-17-4, Name is Lithium acetate dihydrate, molecular formula is C2H7LiO4, molecular weight is 102.0156, MDL number is MFCD00066949, category is Benzisoxazole. Now introduce a scientific discovery about this category.

1, 2-Benzisoxazole: A Privileged Structure with a Potential for Polypharmacology

Background: Privileged structures are potentially able to bind to a diverse range of biologically important proteins with high affinities, thus benefiting the discovery of novel bioactive compounds. 1,2-Benxisoxazole derivatives can be such important types of privileged structures possessing a rich diversity of biological properties especially in the area of CNS disorders. Methods: This review seeks to explore the most significant examples of 1,2-benzisoxazoles as privileged structures in terms of polypharmacology at the molecular level, specifically focusing on four 1,2-benzisoxazoles (zonisamide, risperidone, paliperidone, and iloperidone) which have been in clinical use and established as effective therapeutics. Furthermore, an updated and detailed account of the pharmacological properties of 1,2-benzisoxazole derivatives as therapeutics for CNS disorders is described. And finally, outlooks on current issues and future directions in this field are also provided. Results: 1,2-Benzisoxazole was successfully employed in the discovery and development of zonisamide for the treatment of epilepsy and Parkinson’s disease. 1,2-Benzisoxazole is also a significantly important structure for the development of atypical antipsychotics. Conclusion: It is very reasonable to say that 1,2-benzisoxazole is a good example of a privileged structure because it forms the centerpiece of small molecule chemical entities with a wide range of pharmacological properties, especially in the area of CNS disorders.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 99189-60-3, Name is 2-[1-(2-Amino-2-oxoethyl)cyclohexyl]acetic Acid, SMILES is O=C(O)CC1(CC(N)=O)CCCCC1, belongs to Benzisoxazole compound. In a document, author is MIMAKI, T, introduce the new discover, Formula: C10H17NO3.

REGIONAL DISTRIBUTION OF C-14 ZONISAMIDE IN RAT-BRAIN

Zonisamide (1,2-benzisoxazole-3-methane sulfonamide) is a new antiepileptic drug developed in Japan. This compound was proven to possess a strong inhibitory effect on convulsions of cortical origin, whether induced by electric or chemical stimuli, Regional distribution of C-14-zonisamide was investigated in rat brain using autoradiography. A high uptake of C-14 activity was observed in the cerebral cortex and the midbrain. A pair-match analysis of primary motor cortex versus primary sensory cortex revealed a slightly higher uptake in primary motor cortex. In the cerebellum, a higher uptake was observed in the cortex than medulla. Sagittal section analyses revealed that a high uptake of C-14 activity was observed in the cerebral cortex and colliculus, and a moderate uptake was seen in the cerebellum, thalamus, hypothalamus, and striatal body, thus suggesting the distribution of C-14-zonisamide is similar to that of flunitrazepam and phenytoin.

The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 99189-60-3 is helpful to your research. Formula: C10H17NO3.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 636-61-3, Name is (R)-2-Hydroxysuccinic acid, SMILES is O=C(O)[C@H](O)CC(O)=O, belongs to Benzisoxazole compound. In a document, author is Domene, C, introduce the new discover, Recommanded Product: (R)-2-Hydroxysuccinic acid.

Aromaticity of anthranil and its isomers, 1,2-benzisoxazole and benzoxazole

Direct computation of the pi-current density, that is, the ‘ring current’, of anthranil (1) and its isomers 1,2-benzisoxazole (2) and benzoxazole (3) reveals different patterns of current flow: isomers 2 and 3 sustain strong benzene-like currents in the six-membered and bifurcated flow in the five-membered ring, whereas, in keeping with its lower thermodynamic stability, 1 has only a perimeter circulation without separate monocycle currents. Although the ring current criterion does not offer a sharp distinction between 2 and 3, their difference in thermodynamic stability is identical to that between isoxazole (4) and oxazole (5) suggesting an aromaticity order 1 < 2 approximate to 3. (c) 2005 Elsevier Ltd. All rights reserved. The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 636-61-3 is helpful to your research. Recommanded Product: (R)-2-Hydroxysuccinic acid.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics