the 13c chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. the observed chemical shifts were related to numerically encoded structural parametes called descriptors. two new electronic descriptors were added to the previous descriptors. ploting of experimental versus calculated ...

ABSTRACT: The essential oil of plant material is the fraction isolated by means of several methods such as liquid carbon dioxide, microwaves and low or high pressure distillation employing boiling water or hot steam and is chemically defined as terpenoids namely monoterpene and the oxygenated form. Since these compounds might be employed as flavour contributors due to their chemical nature, it ...

Predictive toxicology Predictive toxicology is the task of building models capable of determining, with a certain degree of accuracy, the toxicity of chemical compounds. We discuss several machine learning methods that have been applied to build predictive toxicology models. In particular, we present two lazy learning lazy learning techniques applied to the task of predictive toxicology. While ...

a series of new 2-(phenylthio) benzoylaryl hydrazones were synthesized by acid-catalyzed condensation of hydrazide 3 with corresponding aldehydes. the chemical structures of the compounds were elucidated by ft-ir, 1h-nmr and mass spectra. all newly synthesized compounds were evaluated for their antimycobacterial activities against mycobacterium tuberculosis h37rv using the microplate alamar blu...

extensive research in the last decade has defined that most chronic diseases display dysregulation of multiple cell signaling pathways that have been linked to inflammation. neuroinflammation is reaction of living nervous tissue to injury. it may be initiated in response to neurological disease. including infection, traumatic brain injury, toxic metabolites and autoimmunity. the natural compoun...

Cancer is the leading cause of death worldwide. Screening anticancer candidates from tens of millions of chemical compounds is expensive and time-consuming. A rapid and user-friendly web server, known as CDRUG, is described here to predict the anticancer activity of chemical compounds. In CDRUG, a hybrid score was developed to measure the similarity of different compounds. The performance analy...

The dependence of biological parameters on chemical structure was studied for a series of compounds with similar chemical structures. Computational formulas were developed on the basis of correlation and regression analysis. These formulas make it possible to predict the biological effect thresholds for a great number of organic compounds on the basis of their primary physical and chemical prop...

background: olive oil wastewater  contains chemical contents and organic materials that are resistant to biodegradation.  the existence of phenolic inhibitor compounds, toxicity to microorganisms in wastewater treatment units, unpleasant odor, high biochemical oxygen demand (bod) and chemical oxygen demand (cod), high suspended solids, and compounds resistant to biodegradation in such wastewate...

In the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. Five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. Five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...