Per aspera ad astra: application of Simplex QSAR approach in antiviral research.

This review explores the application of the Simplex representation of molecular structure (SiRMS) QSAR approach in antiviral research. We provide an introduction to and description of SiRMS, its application in antiviral research and future directions of development of the Simplex approach and the whole QSAR field. In the Simplex approach every molecule is represented as a system of different simplexes (tetratomic fragments with fixed composition, structure, chirality and symmetry).

Investigation of anticancer activity of macrocyclic Schiff bases by means of 4D-QSAR based on simplex representation of molecular structure.

Influence of the molecular structure of macrocyclic pyridinophanes, their analogues and some other compounds on anticancer activity (Leukemia, central nervous system (CNS) cancer, prostate cancer, breast cancer, melanoma, non-small cell lung cancer, colon cancer, ovarian cancer, renal cancer) was investigated by means of a new 4D-QSAR approach based on the simplex representation of molecular structures (SiRMS). For all the investigated molecules, the 3D structural models were first created and the set of conformers (fourth dimension) was used. Each conformer was represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry).

Inhibition of proteolytic processing of adenoviral proteins by epsilon-aminocaproic acid and ambenum in adenovirus-infected cells.

Maturation of adenovirus particles is markedly affected by proteolytic processing. The possibility for blocking the conversion of precursor structural core protein (preVII) into mature structure protein VII by officinal drugs epsilon-aminocaproic acid and ambenum has been demonstrated in Hep-2 cells infected with adenovirus. Proteolytic processing may be regarded as one of the targets for inhibiting adenovirus reproduction.

The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure).

A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry).

6-azacytidine--compound with wide spectrum of antiviral activity.

6-azacytidine demonstrates activity against adenoviruses types 1, 2, 5. It inhibit synthesis of viral DNA and proteins. 6-AC shows antiherpetic and antiinfluenza action during experimental infection in mice.

Analysis of the structure-anticancer activity relationship in a set of Schiff bases of macrocyclic 2,6-bis(2- and 4-formylaryloxymethyl)pyridines.

Quantitative estimation of the structure-anticancer activity relationship in a series of macrocyclic Schiff bases of 2,6-bis(formylaryloxymethyl)pyridines was carried out by the topological approach. Correlation equations describing the relationship between the anticancer activity and structural parameters of the molecules studied and descriptors characterizing their structure were obtained on the basis of in vitro screening data. The influence of structure of the investigated substances as reflected by the parameters studied on the anticancer activity, was established.

Action of epsilon-aminocaproic acid on the proteolysis system during experimental influenza in mice.

Proteolysis system was examined in influenza-virus-infected mice after a 5-day course of therapeutic or preventive treatments with the proteolysis inhibitor epsilon-aminocaproic acid (E-ACA). The mice were infected with nonadapted influenza virus A/Hong Kong/1/68 (H3N2). E-ACA was shown to exert a pathogenetic action expressed by a marked tendency to normalization of elevated alkaline protease activity in damaged lung tissue and in the blood of infected animals.

Resistance of mice to reinfection after E-aminocaproic acid treatment of primary influenza virus infection.

The effect of proteolysis inhibitors on the formation of resistance to virus challenge has been studied in experimental influenza of mice. E-aminocaproic acid (E-ACA) when used in the treatment of influenza decreased the virus reproduction in lungs and also enhanced the humoral immune response. The antibody titre on days 14 to 21 post infection (p.

Effectiveness of prophylactic administration of epsilon-amino caproic acid during influenza in mice.

Epsilon-amino caproic acid (E-ACA), a proteolysis inhibitor, has been found to limit the development of various forms of experimental influenza infection in mice. In sublethal infection, the extent of influenza A virus reproduction in the lungs was reduced 2 and 10 days after a single dose of E-ACA as well as 4 weeks after a 5-day prophylactic course. This correlated with the ability of proteolysis inhibitor to stimulate early production of specific serum antibodies.