Получены монокристаллы 1,3-бис(6,6-диметил-2-оксо-3-циано-5,6-дигидро-2н-пиран-4-ил)-2-(4-метоксифенил)пропана и выполнен их рентгеноструктурный анализ. Соединение имеет молекулярную структуру, относящуюся к группе симметрии С1. Гетероциклические кольца находятся в конформации искаженного полукресла. Упаковка кристалла образована центросимметричными димерами, в которых молекулы расположены таким образом, что обращенные к центру инверсии гетероциклы - антипараллельны. С помощью компъютерной системы PASS проведен прогноз биологической активности соединения.
Химия гетероциклических соединений, 2009, № 5 (503), 680-685.

Computational modelling of mammalian cell cycle regulation is a challenging task, which requires comprehensive knowledge on many interrelated processes in the cell. We have developed a webbased integrated database on cell cycle regulation in mammals in normal and pathological states (Cyclonet database). It integrates data obtained by ‘omics’ sciences and chemoinformatics on the basis of systems biology approach. Cyclonet is a specialized resource, which enables researchers working in the field of anticancer drug discovery to analyze the wealth of currently available information in a systematic way. Cyclonet contains information on relevant genes and molecules; diagrams and models of cell cycle regulation and results of their simulation; microarray data on cell cycle and on various types of cancer, information on drug targets and their ligands, as well as extensive bibliography on modelling of cell cycle and cancer-related gene expression data. The Cyclonet database is also accessible through the BioUML workbench, which allows flexible querying, analyzing and editing the data by means of visual modelling. Cyclonet aims to predict promising anticancer targets and their agents by application of Prediction of Activity Spectra for Substances. The Cyclonet database is available at http://cyclonet.biouml.org.
Nucleic Acid Research, 2007, 35, D550-D556.

Drug-induced cardiac arrhythmia is acknowledged as a serious obstacle in successful development of new drugs. Several methods for in silico prediction of acquired long QT syndrome (LQTS) caused by the pharmacological blockade of human hERG Kþ channels are discussed in literature. We propose to use the computer program PASS, which estimates the probabilities of about 3000 biological activities, not only for prediction of hERG blockade and QT-prolongation but also for the analysis of indirect mechanisms of these actions. After addition in the PASS training set of 163 compounds with data on QT-Prolongation and re-training, it was shown that accuracy of prediction was 87.1% and 81.8% for hERG blockade and QT-prolongation, respectively. Using computer program PharmaExpert we found that in the predicted biological activity spectra there was a certain correlation between the hERG blockade and some other molecular mechanisms of action. Possible role of 1-phosphatidylinositol-4-phospate 5-kinase, dimethylargininase and progesterone 11 alpha-monooxygenase inhibition in hERG blockade was discussed.
SAR and QSAR in Environ. Res., 2008, 19 (1 & 2), 81-90