QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates.

The present work addresses the quantitative structure−antioxidant activity relationship in a series of 148 sulfur-containing alkylphenols, natural phenols, chromane, betulonic and betulinic acids, and 20-hydroxyecdysone using GUSAR2019 software. Statistically significant valid models were constructed to predict the parameter logk7, where k7 is the rate constant for the oxidation chain termination by the antioxidant molecule. These results can be used to search for new potentially effective antioxidants in virtual libraries and databases and adequately predict logk7 for test samples.

QSAR Assessing the Efficiency of Antioxidants in the Termination of Radical-Chain Oxidation Processes of Organic Compounds.

Using the GUSAR 2013 program, the quantitative structure-antioxidant activity relationship has been studied for 74 phenols, aminophenols, aromatic amines and uracils having lgk = 0.01-6.65 (where k is the rate constant for the reaction of antioxidants with peroxyl radicals generated upon oxidation).

Quantitative structure-activity relationship of the thymidylate synthase inhibitors of Mus musculus in the series of quinazolin-4-one and quinazolin-4-imine derivatives.

A quantitative structure-activity relationship analysis of the 2-methylquinazolin-4-one and quinazolin-4-imine derivatives, well-known antifolate thymidylate synthase (TYMS) inhibitors, has been performed in the range IC = 0.4÷380000.0 nmoL/L using the GUSAR 2013 program.

Quantitative analysis of structure-activity relationships of tetrahydro-2H-isoindole cyclooxygenase-2 inhibitors.

Using the GUSAR program, structure-activity relationships on inhibition of cyclooxygenase-2 (COX-2) catalytic activity were quantitatively analyzed for twenty-six derivatives of 4,5,6,7-tetrahydro-2H-isoindole, 2,3-dihydro-1H-pyrrolyzine, and benzothiophene in the concentration range of 0.6-700 nmol/liter IC50 values. Six statistically significant consensus QSAR models for prediction of IC50 values were designed based on MNA- and QNA-descriptors and their combinations.

New inhibitors of 5-lipoxygenase catalytic activity based on 2-(3-methylphenyl)propanoic acid and 4-substituted morpholine derivatives.

New potential inhibitors of 5-lipoxygenase (5-LOX) based on the structure of 2-(3-benzoylphenyl)propanoic acid (an active component of the nonsteroidal antiinflammatory drug Ketoprofen) were designed using the SARD-21 program. The docking of these compounds in the active site of 5-LOX suggested that seven compounds can interact with this enzyme. Two of them can also be dual inhibitors of 5-LOX and two isoforms of cyclooxygenase.

["Structure-anti-arrhythmic activity" relationship of N-phenilacetamide derivatives and amides of aromatic carbonic acids].

Using the computer system SARD-21 (Structure Activity Relationship & Design) structural features of high- and low-effective anti-arrhythmic agents have been recognized and the influence of these features on the anti-arrhythmic properties has been evaluated. This information has been used for generation of the model for prediction of anti-arrhythmic effectiveness of pharmaceutical preparations with the 82%-level of recognition by two methods. The recognized structural parameters may be successfully used for design of new highly effective anti-arrhythmic drugs, and also for modification of structures of known anti-arrhythmic drugs for the increase of effectiveness of their anti-arrhythmic action.

[Nonsteroidal anti-inflammatory drugs. Declaration I. A study of interrelation "structure--the effectiveness of anti-inflammatory action"].

Using the computer system SARD-21 (Structure Activity Relationship & Design) the structural features typical for high- and low- effective nonsteroid anti-inflammatory drugs (NSAIDs) were analyzed. This information has been used for the model for prediction of anti-inflammatory effectiveness of medicines with 76% and 81% level of recognition by two methods. New data can be used for creating new highly effective NSAIDs, and for increasing effectiveness of already known components.

[Electrophoretic mobility and oxidizing status of rat blood erythrocytes at scald trauma].

On model of scald trauma the correlation of electrophoretic mobility of rat blood erythrocytes with intensity of lipid oxidation of erythrocyte membranes and with activity of catalase were studied. It is shown that in dynamics of scald disease development the erythrocyte mobility decreases, the velocity of oxidizing ability of their lipids increases and the protective action of blood antioxidation system is blocked. It is found that there is a close dependence between the level of oxidative processes and electrogenic properties of erythrocytes at the height of manifestation of scald toxaemia.

[Ultrasonic hyperthermia during radiotherapy of experimental tumors].

The paper is devoted to the development of an experimental device and methods for controlled ultrasound hyperthermia of animal tumors and to the estimation of a radiomodifying effect of ultrasound hyperthermia in radiation therapy of neoplasms as compared to the effect achieved in a water bath. Experiments were staged on mice with transplantable Ehrlich's carcinoma. Marked and approximately equal in value enhancement of radiation action on malignant tumors with the DMF of ionizing radiation of 1.

[Characteristics of propagation of focused ultrasound through the eye structures].

Experimental data obtained from studies of the effects of various structures of the animal eye on the transmission of focused ultrasonic beam are presented. Method based on the use of focused transducers as ultrasonic receivers, angle aperture of the receiver being equal (or more) to that of the radiator, is suggested to carry out remote measurements of spatial distribution of acoustic pressure inside the eye. It is shown that together with the movements of the radiator focus towards the eye centre the convergent beam defocuses while the maximum broadening of the central lobe of the acoustical pressure distribution function reaches 40-50% at the crystalline lens exit, while the peak intensity reduction is 40%.