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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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Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism

Acetylation, a key component in post-translational modification regulated by HATs and HDACs, is relevant to many crucial cellular contexts in organisms. Based on crucial pharmacophore patterns and the structure of targeted proteins, HAT inhibitors are designed and modified for higher affinity and better bioactivity. However, there are still some challenges, such as cell permeability, selectivity, toxicity and synthetic availability, which limit the improvement of HAT inhibitors. So far, only few HAT inhibitors have been approved for commercialization, indicating the urgent need for more successful and effective structure-based drug design and synthetic strategies. Here, we summarized three classes of HAT inhibitors based on their sources and structural scaffolds, emphasizing on their synthetic methods and structure?activity relationships and molecular mechanisms, hoping to facilitate the development and further application of HAT inhibitors.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A method for inhibiting VEGF injection of the pharmaceutical composition (by machine translation)

The invention belongs to the field of medicine, in particular to inhibit VEGF of the formula I compound and salt of injection drug composition, in pharmaceutical use and pharmaceutical formulations, particularly with respect to the tumor, the treatment of angiogenesis. The invention also relates to the method for synthesizing the compounds. (by machine translation)

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Synthesis and investigations of the absorption spectra of hetarylazo disperse dyes derived from 2,4-quinolinediol

Synthesis of some novel hetarylazoquinoline dyes was achieved by diazotisation of nine heterocyclic amines using nitrosyl sulphuric acid, coupling with 2,4-quinolinediol. These dyes were characterized by UV-vis, FT-IR and 1H NMR spectroscopic techniques and elemental analysis. Visible absorption spectra of the dyes are discussed, both the effects of varying pH and solvent upon the absorption ability of azoquinolines. The colour of the dyes was discussed with respect to the nature of the heterocyclic ring and to the substituents therein. Temperature and concentration effects on the visible absorption maxima of the dyes are also reported.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A compound for inhibiting VEGF (by machine translation)

A compound for inhibiting VEGF, the invention belongs to the field of medicine, the special formula I compound and salt. The invention also relates to the method for synthesizing the compounds, in pharmaceutical use and pharmaceutical formulations, particularly with respect to the tumor, the treatment of angiogenesis. (by machine translation)

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Coordination chemistry of thiazoles, isothiazoles and thiadiazoles

Thiazole derived compounds have great potential in medicinal- and agro-chemistries, catalysis, cosmetic industry, corrosion protection, light harvesting, production of light-emitting diodes (LEDs), photochromes and molecular switches or nonlinear optical materials. In spite of that, not much attention has been paid to the coordination chemistry of this class of versatile and polyfunctional heterocyclic ligands. This review intends to systematize the existing information in this field and to highlight some perspectives in the synthesis and applications of 1,3-thiazole, isothiazole and thiadiazole metal complexes.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A vascular endothelial growth factor inhibitor injection of the pharmaceutical composition (by machine translation)

The invention belongs to the field of medicine, in particular to inhibit VEGF salts of the compound of formula I of injection drug composition, in pharmaceutical use and pharmaceutical formulations, particularly with respect to the tumor, the treatment of angiogenesis. The invention also relates to the method for synthesizing the compounds. (by machine translation)

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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METHODS AND COMPOSITIONS FOR AFFECTING THE FLAVOR AND AROMA PROFILE OF CONSUMABLES

This document relates to food products containing highly conjugated heterocyclic rings complexed to an iron ion and one or more flavor precursors, and using such food products to modulate the flavor and/or aroma profile of other foods. The food products described herein can be prepared in various ways and can be formulated to be free of animal products.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Carbene complexes derived from lithiated heterocycles, mainly azoles, by transmetallation

Heterocyclic carbene complex formation can be achieved by lithiation of CH-acidic azoles, transmetallation involving a variety of transition metal complexes and, finally, protonation or alkylation. This article describes the synthetic methodology involved with a special emphasis on unexpected or (presently) unusual features of the reactions or products. The procedure can be extended to allow carbene complex formation by reaction at remote heteroatoms and also for diorgano(carbene) complex formation. Certain azolyls do not substitute but add to coordinated carbonyls and the resulting anionic Fischer-type carbene complexes can function as bidentate ligands. With gold(I) as central metal, many azolyls as well as carbene complexes participate in homoleptic rearrangement.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Shake-up transitions in the X-ray photoelectron spectra of some five-membered heterocycles containing two heteroatoms

Low energy, low intensity shake-up satellites are observed in the various energy regions of the XPS spectra of imidazole, pyrazole, thiazole, isothiazole and isooxazole.Their energy and intensity trends are the same as those previously observed for furan, thiophen and pyrrole and semiquantitatively reproduced by CNDO/S-CI calculations.They derive from ?-?* transitions of pseudo-b1 symmetry usually involving charge transfer away from the core-ionized atom towards adjacent atoms, often from the heteroatom X (X = O,S,NH) towards the ring.

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