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Anew method for assessing the structural similarity of pharmacologically active substances based on a hierarchical description of the chemical structure by QL-language descriptors with varying degrees of complexity was developed. The proposed QL-similarity coefficient was shown to enable recognition of structurally similar compounds. An in silico search for Maillard reaction inhibitors among new adamantane derivatives was carried out by the method of similarity to standards using the IT Microcosm software complex. Two compounds with greater activity than the reference compound (aminoguanidine) and seven compounds with comparable activity were found in in vitro experiments.

New 2-amino- and 2-hydroxymethylbenzimidazoles were synthesized and used to prepare the previously unknown 1,2,3-tri- and 1,2,3,5-tetrasubstituted benzimidazolium bromides with a biphenyl-containing substituent at the imidazole nitrogen atom. In some cases, these bromides exhibit activity against targets associated with diabetes mellitus. These compounds are strong protein tyrosine phosphatase 1B (PTP1B) inhibitors, exhibit chelating and antiglycation activity, but have no significant AT1 receptor antagonist activity. Hence, biphenyl-containing benzimidazolium derivatives can be considered as a basis for the development of new promising agents for the treatment of type 2 diabetes mellitus (DM2) and other diseases mediated by high phosphatase PTP1B activity.

According to the in silico consensus activity prediction, a series of 3,6-disubstituted 1,2,4,5-tetrazines were synthesized as promising inhibitors of the Maillard reaction. In addition to the studies of antiglycation activity, a comparative in vitro evaluation of the effect of the synthesized compounds on the ADP-induced rabbit platelet aggregation model was carried out. Compounds with antiglycation and antiplatelet activities significantly higher than that of the reference drugs, aminoguanidine and acetylsalicylic acid, were revealed.

Series of new compounds containing 2-pyrrolidinomethyl and 2-piperazinomethyl groups and 2-morpholino and 2-morpholinoethylamine substituents were synthesized. The antiglycation activities of 2-(morpholin-4-yl)-1-(propen-2-en-1-yl)-1H-benzimidazole and 2-(morpholin-4-yl)-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole were comparable to that of aminoguanidine. Some compounds exhibited moderate antiserotonin, anti-angiotensin, antioxidant, and dipeptidyl peptidase-4 (DPP-4) inhibitory effects.

New diphenylsulfimide derivatives containing substituents with the 2,6-di-tert-butylphenol moiety at the nitrogen atom were synthesized. Their molecular structures were established by X-ray diffraction. Antioxidant activity was experimentally evaluated by spectrophotometry based on hydrogen transfer to the stable radicals, namely, 2,2-diphenyl-1-picrylhydrazyl and the 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) radical cation (ABTS·+), and using in vitro lipid peroxidation in rat brain and liver homogenates. The presence of phenol and diphenylsulfimide moieties in one molecule leads to a significant enhancement of antioxidant activity. The new compounds exhibit moderate inhibitory activity against enzymes involved in carbohydrate and lipid metabolism. The evaluation of antiglycation activity showed that the new sulfimides taken at a concentration of 100 μmol L–1 have activity comparable with that of aminoguanidine.

The reaction of azoloannulated [1,2,4,5]tetrazines with guanidine was studied. New 3-guanidinoimidazo[1,2-b]- and 6-guanidino[1,2,4]triazolo[4,3-b] [1,2,4,5]tetrazines were synthesized using the nucleophilic substitution methodology. Compounds with high antibacterial and antiglycation activity were revealed.

A technology of the iterative development of parallel programs and the corresponding development tools on the basis of the ParJava environment are considered. A benefit of the ParJava environment is that the the most part of the work can be done on a development computer using a model of the parallel program to be developed. This considerably reduces the the overheads in terms of time and resources used. The proposed technology is illustrated using the development of a parallel program for simulating intense atmospheric vortices as an example.

The goal of the paper is development of a scalable parallel program calculating the numerical solution of the system of equations modeling the processes and origin conditions of intensive atmospheric vortices (IAV) in 3D compressible atmosphere according to the theory of mesovortice turbulence by Nikolaevskiy. Original system of non-linear equations, and its initial and boundary conditions are discussed. The structure of a parallel program for high performance cluster is developed. The problems concerning to optimization of the program in order to increase its scalability are studied. In summary the results of numerical computations are discussed.