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Information × Registration Number 0221U106791, 0121U111946 , R & D reports Title Isoxazole-containing sulfanilamides as new biocidal agents with a broad spectrum of action: synthesis and biological evaluation popup.stage_title Head Pavliuk Oleksandr V., Registration Date 20-12-2021 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description2  Based on the databases of chemical compounds with antimicrobial properties, new high-quality QSAR models with high accuracy and predictive ability to search for and design new isoxazole-containing sulfanilamides as biocidal agents have been developed using the OCHEM web platform. Regressive individual QSAR models and consensus models have been built by using machine learning methods available on the OCHEM server, such as the Associative Neural Network (ASNN), Deep Neural Network (DNN), Random Forest (RFR), Extreme Gradient Boosting (XGBoost) and Transformer Convolutional Neural Network (TRANSNN) and Convolutional Neural Network Fingerprint (CNF2) and by using a wide range of descriptors designed by programs as CDK 2.0, E-state, InductiveDescriptors, AlogPS and Dragon. Based on the analysis of QSAR modeling and the generated virtual sample of compounds with predicted antimicrobial properties, a number of isoxazole-containing sulfanilamides has been selected as potential biocides for synthesis and further research. Considerable attention was paid to finding acceptable options and working out the possibilities of obtaining target isooxazole-containing sulfanilamides. Preparative methods for the synthesis of the corresponding starting isoxazole-containing sulfanilamides with an active methylene group have been worked out and optimized, the target dialkylenyl sulfanilamides of the morpholine series have been worked out in the required quantities, and by means of the ring closing metathesis reaction, the corresponding cycloalkenyl derivatives have been obtained. Product Description popup.authors Baran Mariia M. Hodyna Diana M. popup.nrat_date 2021-12-20 Close