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A QSAR study of two sets of carbonic anhydrase inhibitors is presented using a variety of molecular descriptors including topological indices. The first set consists of 29 benzenesulphonamides, and the second set includes 35 sulphanilamide Schiff bases. Two regression methodologies have been used involving ridge regression and the CODESSA program, and their… (More)
The sequence of all paths pi of lengths i = 1 to the maximum possible length in a hydrogen-depleted molecular graph (which sequence is also called the molecular path code) contains significant information on the molecular topology, and as such it is a reasonable choice to be selected as the basis of topological indices (TIs). Four new (or five partly new)… (More)
Abraham's equation was employed in order to investigate nonspecific intermolecular interactions involving liquid crystals. Several aromatic azo derivatives, proved to have liquid crystal behavior, were used as stationary phases in capillary gas chromatography. The polarizability, polarity, hydrophobicity and hydrogen-bond donor or acceptor characters were… (More)
We have obtained a new molecular descriptor, called BETSIM, containing and implying the molecular path code. BETSIM it was involved in obtaining a model with high power of prediction of boiling point of 27 cycloalkanes.
In this paper is presented a method for obtaining the local invariants of chemical graphs characteristic of organic compounds (i. e. n-heptane isomers) by combining computational programs with specific mathematical methods. Was obtained an operational degeneration for 2, 3- and 3, 3-dimethylpentane, this obtaining very rarely in such situations.
The effect of Antipyrin upon the antioxidant activity of the riboflavin has been evidenced using chemiluminescent system luminol–hydrogen peroxide, in Tris–HCl buffer, pH 8.5. It was found that riboflavin antioxidant activity depends on the reaction time and the Antipyrin concentration. Using ESR spectroscopy the hydroxyl radical generation, in the… (More)
This paper aims to highlight the need for transdisciplinary approach to science and a harmonious connection of universities with industry.
Molecular Docking Technique has found utility in selecting of naproxen derivatives as inhibitors of cyclooxygenase 2, knowing the fact that naproxen inhibit both forms of cyclooxygenase.
It is well known that even a very complex real life situation can be described through mathematical calculus. We present how a mathematical model can describe a political competition between two political parties. We used a deterministic dynamical system (DDS) or random dynamical system (RDS) model and study the attractors' points for this model.
When a research laboratory discovers or synthesizes new chemical compounds and other ones require information that describes them, usually, the exchange is done using BIN or CAM coded format of the compounds structure, rather than shipping any actual compound. Danger occurs if exchanged information refers to any hazardous chemical compounds that can be used… (More)