Synthesis and Pharmacological Activity of Acylated Betulonic Acid Oxides and 28-Oxo-Allobetulone

Pharmaceutical Chemistry Journal -     

Computer analysis of structure-activity relationship for selective and nonselective inhibitors of cyclooxygenases 1 and 2

A model for predicting cyclooxygenase (COX-1 and COX-2) selectivity of chemical compounds is developed using a computer Structure-Activity Relationship & Design (SARD-21) system. Structural features characteristic of nonsteroidal antiinflammatory drugs (NSAIDs) selectively acting on each of the COX isoforms are established for the first time. Validation of this model on a test set of 20 structures showed recognition at the level of 85%. __________ Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 41, No. 4, pp. 37–42, April, 2007.     

Complex Compounds of Glycyrrhizic Acid with Antimicrobial Drugs

Pharmaceutical Chemistry Journal -     

Computer analysis of the structure– bronchodilator activity relationship in thiazolo[3,2-<Emphasis Type="Italic">a</Emphasis>]benzimidazole derivatives

Computer-aided analysis of the structure—activity relationship and purposeful design (SARD) of effective bronchodilators in a series of thiazolo[3,2-a]benzimidazole derivatives has been carried out. The reliability of the created mathematical model is 76 – 81% as determined by the level of recognition of the active and inactive “learning” structures with respect to the property under consideration and depends on the particular group of compounds and the employed algorithm. The results of the prediction agree well with the experimental data because almost all (~90%) of the tested thiazolo[3,2-a]benzimidazole derivatives showed the predicted activity.     

Structure–property relationships in series of natural and synthetic inhibitors of catalytic activity of 15-lipoxygenase

Structural signatures characteristic of high-, medium-, and low-efficiency inhibitors of the catalytic activity of 15-lipoxygenase (15-LOG) have been revealed using the SARD-21 (Structure Activity Relationship & Design) computer system. The degree of their influence on the efficiency of the inhibiting activity was estimated. Based on these data, two models are constructed for predicting the interval of LOG-inhibiting activity of various sulfur-, nitrogen-, and oxygen-containing heterocyclic compounds with an 80% prediction accuracy level for the two recognition methods. The revealed structural features can be used to construct highly selective inhibitors of 15-LOG catalytic activity.     

Synthesis and Antiulcer Activity of Quinopimaric Acid Derivatives

Pharmaceutical Chemistry Journal -