BIOACTIVE NITROGEN-CONTAINING COMPOUNDS WITH SPATIAL CARBOCYCLIC GROUPS: SYNTHESIS, MODELING OF PHYSICAL PROPERTIES AND USE FOR CREATION OF INORGANIC-ORGANIC HYBRID MATERIALS WITH SPECIFIC PROPERTIES
Abstract and keywords
Abstract (English):
Quantitative «structure-properties» relationships (QSRR/QSAR) based on experimental data for construction of models of dependences of physical properties of bioactive nitrogen-containing compounds with bioactive spatial carbocyclic groups on molecular structures have been studied. Several sets of molecular descriptors have been used. Presence of the dataset outliers was controlled by using PCA; to ascertain the quality of models cross-validation has been used. Virtual bioscreening and activity towards various microorganisms of the obtained compounds have been established. Inorganic-organic hybrid materials with specific properties based on organic hetero-chain polymers and coordination compounds of some transition metals based on bioactive nitrogen-containing compounds have been obtained and studied. Tribological properties and stability towards various factors (stability towards O 2, CO 2 and moisture complex action); photochemical stability (stability towards ultraviolet and visible light) and isothermal aging of the created composite materials have been studied. By preliminary investigations it was established that the created bioactive composites could be used for prevention of materials from bio-deterioration and non-controlled biodegradation, inhibition of growth and expansion of microorganisms, which are causal factors of infectious diseases and for prophylaxis and treatment of above mentioned diseases.

Keywords:
QSRR/QSAR, models, descriptor, calculation, bioactive, bioscreening, antibiocorrosive, tribology, composite, QSRR/QSAR, модели, дескриптор, расчет, биологически активный, биоскрининг, антибиокоррозионный, трибология, композит
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