predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4h-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-hiv-1 activities. in this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

it is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. quantitative structure – activity relationship (qsar) studies and quantitative structure –property relationship (qspr) studies are active areas of chemical research that focus on the nature ofthis dependency. topological indices are the numerical value associated with chemical constitution...

supported catalysts synthesized via the interaction of mg(oet)2 with ticl4 in the presence or absence of an internal stereoregulating donor (di-n-butyl phthalate), with different solvents (chlorobenzene, n-undecane, n-heptane) at different titanation temperatures have been studied by a set of physicochemical methods. data on the chemical composition, x-ray structure and pore structure of these ...

toxicity of 38 aliphatic carboxylic acids was studied using non-linear quantitative structure-toxicityrelationship (qstr) models. the adaptive neuro-fuzzy inference system (anfis) was used to construct thenonlinear qstr models in all stages of study. two anfis models were developed based upon differentsubsets of descriptors. the first one used log ow k and lumo e as inputs and had good predicti...

it is possible to develop new biodegradable active packaging by coating biopolymers on paper-based packaging material and also incorporating proper antimicrobial agents into coating structure. in this study bacterial contamination of two commercial cardboard were evaluated.in order to manufacture an appropriate antibacterial packaging material, coating of chitosan-poly vinyl alcohol blends with...

objective(s): recently we reported that the soybean 15-lipoxygenase (slo) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards feiii-oh in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. in this paper the results of a comparative study on the slo inhibitory activities of the me...