[Structure-functional features of homologous domains of angiotensin-converting enzyme]. / Strukturno-funktsional'nye osobennosti gomologichnykh domenov angiotenzinprevrashchaiushchego fermenta.

Somatic angiotensin-converting enzyme (ACE) consists of two homologous domains, each of them containing an active site. Differences in substrate specificities and affinity to inhibitors of the active sites of the two domains of bovine ACE are described. The ACE domains demonstrate different thermostability, and the reasons for this difference are analyzed. A structural model of the ACE domains is suggested, which allows us to reveal the structural subdomain important for the protein stability and localize the hydrophobic and the carbohydrate-binding sites.

[Computer-aided prediction of the mutagenic activity substituted polycyclic compounds]. / Komp'iuternoe predskazanie mutagennoi aktivnosti zameshchennykh politsiklicheskikh soedinenii.

The relationship between mutagenic activity and chemical structure was studied for 54 polycyclic compounds using two approaches: multiple linear regression analysis and artificial neural networks. Structural fragments, quantum chemical indices, and hydrophobicity (octanol-water partition coefficient) were used as descriptors (properties of the molecules introduced in the model). Both linear regression equations and nonlinear relationships obtained with the help of a neural network were shown to accurately predict mutagenic activity for the compounds structurally similar to those in the training sample. The introduction of experimentally selected descriptors is substantiated to verify the proposed mechanism of related compounds mutagenic activity.

[A computer study of the relationship between the value and type of their embryotoxicity and the structure of synthetic analogs of biogenic amines]. / Komp'iuternoe issledovanie sviazi mezhdu velichinoi i vidom émbriotoksichnosti i strukturoi sinteticheskikh analogov biogennykh aminov.

We calculated 219 topological, electronic, and steric indices for each of 59 studied embryotoxic benzylalkylamines and indolamines. Statistically significant equations correlating embryotoxicity and five calculated parameters were obtained using the method of step multiple regression. The prognostic power of the equation was 88-90%. Discriminant functions obtained by step discriminant analysis allowed prediction of the superactivity of benzylalkylamines and indolamines with 83-87% probability.