Data-Based Chemical Class Regions for Van Krevelen Diagrams

2021 ◽  
Author(s):  
Juliana R. Laszakovits ◽  
Allison A. MacKay
Keyword(s):  
Chemical Class

Short Communication: A Note of Caution to Users of ECOSAR

1999 ◽  
Vol 34 (1) ◽  
pp. 179-182 ◽  
Author(s):  
Klaus L.E. Kaiser ◽  
John C. Dearden ◽  
Werner Klein ◽  
T. Wayne Schultz
Keyword(s):  
Environmental Protection Agency ◽  
Partition Coefficients ◽  
Short Communication ◽  
Computer Software ◽  
Aquatic Organisms ◽  
Protection Agency ◽  
Personal Computer Software ◽  
Linear Correlations ◽  
Class Representative ◽  
Chemical Class

Abstract ECOSAR (1998), a personal computer software program available from the U.S. Environmental Protection Agency (EPA) and affiliated vendors, is used to estimate the toxicity of chemicals to aquatic organisms, particularly fish, daphnid and algae species. It relies on approximately 150 equations, each for a chemical class of substances (Clements et al. 1996), which are linear correlations (SARs) of measured toxicity values of class-representative compounds with their octanol/water partition coefficients, with the latter taken from a database or computed by a companion program.

4H-1,3-Benzothiazin-4-one a Promising Class Against MDR/XDR-TB

2019 ◽  
Vol 19 (8) ◽  
pp. 567-578 ◽  
Author(s):  
Marcus Vinicius Nora de Souza ◽  
Thais Cristina Mendonça Nogueira
Keyword(s):  
Treatment Time ◽  
Public Health Problem ◽  
New Drugs ◽  
Global Public Health ◽  
Synthesis Mechanism ◽  
Highly Active ◽  
Latent Disease ◽  
Resistant Strains ◽  
Chemical Class ◽  
Global Public Health Problem

Nowadays, tuberculosis (TB) is an important global public health problem, being responsible for millions of TB-related deaths worldwide. Due to the increased number of cases and resistance of Mycobacterium tuberculosis to all drugs used for the treatment of this disease, we desperately need new drugs and strategies that could reduce treatment time with fewer side effects, reduced cost and highly active drugs against resistant strains and latent disease. Considering that, 4H-1,3-benzothiazin-4-one is a promising class of antimycobacterial agents in special against TB-resistant strains being the aim of this review the discussion of different aspects of this chemical class such as synthesis, mechanism of action, medicinal chemistry and combination with other drugs.

Perylene and perinone pigments

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Robert Christie ◽  
Adrian Abel
Keyword(s):  
High Performance ◽  
Heat Stability ◽  
High Heat ◽  
Structural Features ◽  
Fastness Properties ◽  
Tetracarboxylic Acid ◽  
Organic Pigments ◽  
Orange Color ◽  
Cis Isomer ◽  
Chemical Class

Abstract Perylenes and perinones are separate groups of pigments categorized within the carbonyl chemical class. The two pigment groups show similarities, for example, in their chemical structural features and, to an extent, in their technical and application properties as high-performance organic pigments. Perylenes constitute a series of firmly established high-performance pigments, offering red and violet colors, and also extending to black. Synthetically, they are derived from perylene-1,4,5,8-tetracarboxylic acid. The perylenes tend to be quite expensive pigments, but their high levels of fastness properties mean that they are suitable for highly demanding applications. In particular, they offer very high heat stability. Two perinone pigments are used commercially. In their synthesis from naphthalene-1,4,5,8-tetracarboxylic acid, they are formed as mixtures of the two isomers, which can be separated. The trans isomer, CI Pigment Orange 43, is a highly important commercial pigment, especially for plastics, while the cis isomer, CI Pigment Red 194, is bordeaux in color and is of much lesser importance. The perinone, CI Pigment Orange 43, provides a brilliant orange color and has very good fastness properties. Its commercial manufacture involves a challenging multistage procedure and consequently it is one of the most expensive organic pigments on the market.

A chemoinformatic analysis of atoms, scaffolds and functional groups in natural products

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Joelle Ngo Hanna ◽  
Boris D. Bekono ◽  
Luc C. O. Owono ◽  
Flavien A. A. Toze ◽  
James A. Mbah ◽  
...  
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
Physicochemical Properties ◽  
Functional Groups ◽  
Atomic Composition ◽  
Synthetic Compounds ◽  
Chemical Libraries ◽  
Synthetic Drugs ◽  
Drugs Analysis ◽  
Chemical Class

Abstract In the quest to know why natural products (NPs) have often been considered as privileged scaffolds for drug discovery purposes, many investigations into the differences between NPs and synthetic compounds have been carried out. Several attempts to answer this question have led to the investigation of the atomic composition, scaffolds and functional groups (FGs) of NPs, in comparison with synthetic drugs analysis. This chapter briefly describes an atomic enumeration method for chemical libraries that has been applied for the analysis of NP libraries, followed by a description of the main differences between NPs of marine and terrestrial origin in terms of their general physicochemical properties, most common scaffolds and “drug-likeness” properties. The last parts of the work describe an analysis of scaffolds and FGs common in NP libraries, focusing on huge NP databases, e.g. those in the Dictionary of Natural Products (DNP), NPs from cyanobacteria and the largest chemical class of NP – terpenoids.

Structural Study of Pinacidil, a Potassium-Channel Opener Belonging to the chemical class ofN-alkyl-N?-cyano-N?-pyridylguanidines

1993 ◽  
Vol 76 (3) ◽  
pp. 1311-1318 ◽  
Author(s):  
Bernard Pirotte ◽  
Pascal de Tullio ◽  
Bernard Masereel ◽  
Marc Schynts ◽  
Jacques Delarge ◽  
...  
Keyword(s):  
Potassium Channel ◽  
Structural Study ◽  
Potassium Channel Opener ◽  
Channel Opener ◽  
Chemical Class

425 Structure Activity Relationship of a Novel Chemical Class of Microtubule-disrupting Agents

2012 ◽  
Vol 48 ◽  
pp. 129
Author(s):  
L. Desire ◽  
A.S. Casagrande ◽  
F. Bachelot ◽  
S. Coutadeur ◽  
F. Maurier-Mahe ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity ◽  
Relationship Of ◽  
Chemical Class

Hormesis is central to toxicology, pharmacology and risk assessment

2010 ◽  
Vol 29 (4) ◽  
pp. 249-261 ◽  
Author(s):  
Edward J Calabrese
Keyword(s):  
Risk Assessment ◽  
Dose Response ◽  
Low Dose ◽  
Assessment Practices ◽  
Biological Organization ◽  
Setting Process ◽  
Toxicological Research ◽  
Multiple Levels ◽  
Dose Responses ◽  
Chemical Class

This paper summarizes numerous conceptual and experimental advances over the past two decades in the study of hormesis. Hormesis is now generally accepted as a real and reproducible biological phenomenon, being highly generalized and independent of biological model, endpoint measured and chemical class/physical stressor. The quantitative features of the hormetic dose response are generally highly consistent, regardless of the model and mechanism, and represent a quantitative index of biological plasticity at multiple levels of biological organization. The hormetic dose-response model has been demonstrated to make far more accurate predictions of responses in low dose zones than either the threshold or linear at low dose models. Numerous therapeutic agents widely used by humans are based on the hormetic dose response and its low dose stimulatory characteristics. It is expected that as low dose responses come to dominate toxicological research that risk assessment practices will incorporate hormetic concepts in the standard setting process.

Energy Level and Chemical Class of Disperse Dyes—Plausible Characteristics of Level Dyeing Performance

2021 ◽  
Vol 8 (4) ◽  
pp. 15-19
Author(s):  
Salima Sultana Shimo ◽  
Md. Zulhash Uddin
Keyword(s):  
Energy Level ◽  
Low Energy ◽  
Disperse Dyes ◽  
Disperse Dye ◽  
Migration Process ◽  
Migration Index ◽  
Dyeing Performance ◽  
Fabric Surface ◽  
Chemical Class

The level dyeing index (LDI) is a measure of dye performance influenced by the dye migration process, ensuring the maximum uniformity of dye redistribution onto the fabric surface. The current study evaluates the level dyeing performance on polyester according to the energy level (low and high) and chemical classes (azo and anthraquinone based) of the three disperse dyes studied. The best levelness was obtained using C.I. Disperse Red 73 (an azo-based, low-energy level disperse dye), which exhibited the highest migration index (MI%) value. LDI results were obtained from the ratio of the exhaustion at the critical dyeing temperature (ECDT% and the final exhaustion Ef%), and the migration index (MI%). Each dye's LDI can be used to determine the compatibility of disperse dyes for combination dyeing.

Cross-Over Trials Should Not be Used to Test Treatments with Different Chemical Class

2006 ◽  
pp. 239-248
Author(s):  
Ton J. Cleophas ◽  
Aeilko H. Zwinderman ◽  
Toine F. Cleophas
Keyword(s):  
Test Treatments ◽  
Chemical Class

Chemical class separation and characterization of organic compounds in synthetic fuels

1981 ◽  
Vol 53 (11) ◽  
pp. 1612-1620 ◽  
Author(s):  
Douglas W. Later ◽  
Milton L. Lee ◽  
Keith D. Bartle ◽  
Robert C. Kong ◽  
Daniel L. Vassilaros
Keyword(s):  
Organic Compounds ◽  
Synthetic Fuels ◽  
Class Separation ◽  
Chemical Class
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