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Combinatorial design and virtual screening of potent anti-tubercular fluoroquinolone and isothiazoloquinolone compounds utilizing QSAR and pharmacophore modelling$

The virulence of tuberculosis infections resistant to conventional combination drug regimens cries for the design of potent fluoroquinolone compounds to be used as second line antimycobacterial chemotherapeutics. One of the most effective in silico methods is combinatorial design and high throughput screening by a ligand-based pharmacophore prior to experiment. The combinatorial design of a series of 3850 fluoroquinolone and isothiazoloquinolone compounds was then screened virtually by applying a topological descriptor based quantitative structure activity relationship (QSAR) for predicting highly active congeneric quinolone leads against Mycobacterium fortuitum and Mycobacterium smegmatis. The predicted highly active congeneric hits were then subjected to a comparative study between existing lead sparfloxacin with fluoroquinolone FQ hits as well as ACH-702 with predicted active isothiazoloquinolones, utilizing pharmacophore modelling to focus on the mechanism of drug binding against mycobacterial DNA gyrase. Finally, 68 compounds including 34 FQ and 34 isothiazoloquinolones were screened through high throughput screening comprising QSAR, the Lipinski rule of five and ligand-based pharmacophore modelling.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.Related Products of 288-16-4. In my other articles, you can also check out more blogs about 288-16-4

Related Products of 288-16-4, Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics.In a document type is Article, and a compound is mentioned, 288-16-4, Isothiazole, introducing its new discovery.

Synthesis of some novel pyrazolo[5,1-c][1,2,4]triazine derivatives and investigation of their absorption spectra

In this study, 5-amino-4-hetarylazo-3-methyl-1H-pyrazoles were diazotised and coupled with malononitrile and ethyl cyanoacetate to give pyrazolylazo malononitriles and ethyl pyrazolylazo cyanoacetate, respectively. Ten novel pyrazolo[5,1-c][1,2,4]triazine dyes were synthesized by heating of pyrazolylazo malononitriles and ethyl pyrazolylazo cyanoacetate in glacial acetic acid. The dyes were characterized by elemental analysis and spectral methods. The solvatochromic behaviour of these diazo dyes in various solvents was evaluated. Substituent, acid and base effects on the visible absorption maxima of the dyes are also reported.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Extracurricular laboratory:new discovery of 3,4-Dichloroisothiazole-5-carboxylic acid

I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 18480-53-0, help many people in the next few years.COA of Formula: C4HCl2NO2S

In heterogeneous catalysis, the catalyst is in a different phase from the reactants. COA of Formula: C4HCl2NO2S, At least one of the reactants interacts with the solid surface in a physical process called adsorption in such a way. 18480-53-0, name is 3,4-Dichloroisothiazole-5-carboxylic acid. In an article£¬Which mentioned a new discovery about 18480-53-0

1,2-BENZISOTHIAZOLE DERIVATIVE, AND AGRICULTURAL OR HORTICULTURAL PLANT DISEASE-CONTROLLING AGENT

[Task] The present invention is to provide a 1,2-benzoisothiazole derivative or a salt thereof which is not harmful to a crop and is remarkably effective on an agricultural or horticultural plant disease such as Pyricularia oryzae, Septoria nodorum, Pseudoperonospora cubensis and Colletotrichum orbiculare, and, an agricultural or horticultural plant disease-controlling agent containing the derivative or its salt as an active ingredient. [Means] A 1,2-benzoisothiazole derivative represented by the general formula [I] (wherein R1 is a hydrogen atom or a halogen atom, and R2 is a methyl group or a halogen atom), or a salt thereof.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Extracurricular laboratory:new discovery of Benzo[d]isothiazole

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272-16-2, Name is Benzo[d]isothiazole, belongs to isothiazole compound, is a common compound. category: isothiazoleIn an article, once mentioned the new application about 272-16-2.

Anthropogenic contributions to global carbonyl sulfide, carbon disulfide and organosulfides fluxes

Previous studies of the global sulfur cycle have focused almost exclusively on oxidized species and just a few sulfides. This focus is expanded here to include a wider range of reduced sulfur compounds. Inorganic sulfides tend to be bound into sediments, and sulfates are present both in sediments and the oceans. Sulfur can adopt polymeric forms that include [Formula presented] bonds. This review examines the global anthropogenic sources of reduced sulfur, updating emission inventories and widening the consideration of industrial sources. It estimates the anthropogenic fluxes of key sulfides to the atmosphere (units?Gg?S?a??1) as: carbonyl sulfide (total 591: mainly from pulp and pigment 171, atmospheric oxidation of carbon disulfide 162, biofuel and coal combustion, 133, natural 898?Gg?S?a??1), carbon disulfide (total 746: rayon 395, pigment 205, pulp 78, natural 330?Gg?S?a??1), methanethiol (total 2119: pulp 1680, manure 330, rayon and wastewater 102, natural 6473?Gg?S?a??1), dimethyl sulfide (total 2197: pulp 1462, manure 660 and rayon 36, natural 31,657?Gg?S a??1), dimethyl disulfide (total 1103: manure 660, pulp 273, natural 1081?Gg?S?a??1). The study compares the magnitude of the natural sources: marine, vegetation and soils, volcanoes and rain water with the key anthropogenic sources: paper industry, rayon-cellulose manufacture, agriculture and pigment production. Industrial sources could be reduced by better pollution control, so their contribution may lessen over time. Anthropogenic emissions dominate the global budget of carbon disulfide, and some aromatic compounds such as thiophene, with emissions of methanethiol and dimethyl disulfide also relatively important. Furthermore, industries related to coal and bitumen are key sources of multi-ringed thiophenes, while food production and various wastes may account for the release of significant amounts of dimethyl disulfide and dimethyl trisulfide.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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288-16-4, Name is Isothiazole, belongs to isothiazole compound, is a common compound. HPLC of Formula: C3H3NSIn an article, once mentioned the new application about 288-16-4.

Recent advances in aminopyrazoles synthesis and functionalization

Aminopyrazoles represent an important class of heterocycles in medicinal chemistry due to their numerous biological activities. This chapter aims to cover the synthesis and reactivity of aminopyrazoles since 2009. Specific regio and chemoselectivity problematics have been emphasized.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Design strategies of oxidosqualene cyclase inhibitors: Targeting the sterol biosynthetic pathway

Targeting the sterol biosynthesis pathway has been explored for the development of new bioactive compounds. Among the enzymes of this pathway, oxidosqualene cyclase (OSC) which catalyzes lanosterol cyclization from 2,3-oxidosqualene has emerged as an attractive target. In this work, we reviewed the most promising OSC inhibitors from different organisms and their potential for the development of new antiparasitic, antifungal, hypocholesterolemic and anticancer drugs. Different strategies have been adopted for the discovery of new OSC inhibitors, such as structural modifications of the natural substrate or the reaction intermediates, the use of the enzyme’s structural information to discover compounds with novel chemotypes, modifications of known inhibitors and the use of molecular modeling techniques such as docking and virtual screening to search for new inhibitors. This review brings new perspectives on structural insights of OSC from different organisms and reveals the broad structural diversity of OSC inhibitors which may help evidence lead compounds for further investigations with various therapeutic applications.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Properties and Exciting Facts About Benzo[d]isothiazole

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Chemistry is traditionally divided into organic and inorganic chemistry. Application In Synthesis of Benzo[d]isothiazole, The former is the study of compounds containing at least one carbon-hydrogen bonds.In a patent£¬Which mentioned a new discovery about 272-16-2

Quantitative analysis of the structure-activity relationship Of 1,2-Benzodiazole derivatives: DFT study

The relationship between the biological activity of compounds and their molecular structure is a predictor in rational drug design. Quantitative Structure Activity Relationships (QSAR) is one of the most important fields in chemometrics, they are based on the development of mathematical equations linking the chemical structure of a compound to its biological activity. QSAR is a molecular structure correlation process, or these derived properties with a particular type of biochemical activity. The properties of the compounds are determined by the density functional theory (DFT) method. The correspondence between the descriptors and the experimental activity uses multiple linear regressions (MLR). In this work, we have tested twenty-eight chemical compounds with the same molecule but with different functional groups using the approach Quantitative Structure Activity Relationships. Our results show that a good correlation between biological structure/activity (IC50). For a possible use of these molecules in the pharmaceutical field we studied their compliance with the rules of Lipinski.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Thiazoles as potent anticancer agents: A review

The chemistry of heterocyclic compounds plays a crucial role in the synthesis of medicinals. This review focuses on the use of the thiazole nucleus for the synthesis of newer drug molecules through rational drug discovery. Here the synthetic feasibility, biochemical compatibility and the therapeutic utility of the thiazole derivatives is discussed briefly. Recently, it was observed that many chemotherapeutic agents have a thiazole nucleus. Hence, this article highlights the profound anti-cancer activities of some major thiazole bearing drug molecules with their important target sites. Along with this, the recent advancements in the development of thiazole based newer anti-cancer molecules and their promising activities are reviewed. The relevant data and some statistical analysis regarding the medicinal importance of thiazole nucleus will further promote the design and development of varieties of chemotherapeutic entities in the field of cancer treatment.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Application of 18480-53-0, Because a catalyst decreases the height of the energy barrier, its presence increases the reaction rates of both the forward and the reverse reactions by the same amount.18480-53-0, Name is 3,4-Dichloroisothiazole-5-carboxylic acid, molecular formula is C4HCl2NO2S. In a article£¬once mentioned of 18480-53-0

3,4-DIHALOGENOISOTHIAZOLE DERIVATIVE AND AGENT FOR CONTROLLING AGRICULTURAL OR HORTICULTURAL PLANT DISEASE

[Task] The present invention is to provide a 3,4-dihalogenoisothiazole derivative or a salt thereof which is not harmful to a crop and is remarkably effective on an agricultural or horticultural plant disease such as rice blast disease, cucumber anthracnose, wheat powdery mildew and wheat glume blotch, etc., and, an agricultural or horticultural plant disease-controlling agent containing the derivative or its salt as an active ingredient. [Means] A 3,4-dihalogenoisothiazole derivative represented by the general formula [I] (wherein R1 is a halogen atom; A is an oxygen atom or a sulfur atom; and R is a C1-C6 alkyl group, a C2-C5 alkenyl group, a C2-C5 alkynyl group, a C3-C6 cycloalkyl group, a phenyl group or a 5- to 10-membered heterocyclic group containing at least one of oxygen atom, sulfur atom and nitrogen atom), or a salt thereof.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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RESORCINOL N-ARYL AMIDE COMPOUNDS, FOR USE AS PYRUVATE DEHYDROGENASE KINASE INHIBITORS

A compound of formula I: or a pharmaceutically acceptable salt thereof, wherein: Y is ?CONR1- or optionally substituted arylene or optionally substituted heteroarylene; R1 is H, Cl, F, CH3 or CF3; 10 each R4 is independently H, CH3 or F; R5 is H or CH3; and each R2 and R6 is independently (Alk)n-Rn-(Alk)n-Rn-(Alk)n-X; The compounds of the invention are useful as resorcinol N-aryl amide (NAA) compounds, which are suitable for use as PDK inhibitors, for example for 15 inhibition of cancer cell proliferation.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com