caa a22 4500 605538700 CHVBK 20210128100903.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10517-015-2839-3 doi (NATIONALLICENCE)springer-10.1007/s10517-015-2839-3 Molecular Modeling as a New Approach to the Development of Urokinase Inhibitors [Elektronische Daten] [I. Beloglazova, O. Plekhanova, E. Katkova, K. Rysenkova, D. Stambol'skii, V. Sulimov, V. Tkachuk] Proteolytic activity of urokinase plays an important role in negative remodeling of blood vessels, restenosis, tumor angiogenesis, and metastasizing, which necessitates the development of selective urokinase inhibitors. Using methods of computer modeling (docking, post processing, and direct docking) and quantum chemistry, we selected substances from the large compound database, analyzed their structures, and experimentally verified their inhibitor activity. New urokinase inhibitor candidates were proposed based on the theoretical predictions and experimental verification of compound activities. The process of modifying urokinase inhibitors based on (benzothiazol-3-yl)guanidine was developed. A new urokinase inhibitor (5-brom-benzothiazol-3-yl)guanidine, that can be effective for regulation of vascular remodeling and tumor angiogenesis, was created. Springer Science+Business Media New York, 2015 urokinase nationallicence proteolysis nationallicence inhibitors nationallicence molecular modeling nationallicence Beloglazova I. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut Plekhanova O. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut Katkova E. Research Computer Center, M. V. Lomonosov Moscow State University, Moscow, Russia aut Rysenkova K. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut Stambol'skii D. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut Sulimov V. Research Computer Center, M. V. Lomonosov Moscow State University, Moscow, Russia aut Tkachuk V. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut Bulletin of Experimental Biology and Medicine Springer US; http://www.springer-ny.com 158/5(2015-03-01), 700-704 0007-4888 158:5<700 2015 158 10517 https://doi.org/10.1007/s10517-015-2839-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10517-015-2839-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Beloglazova I. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut NATIONALLICENCE 700 1- Plekhanova O. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut NATIONALLICENCE 700 1- Katkova E. Research Computer Center, M. V. Lomonosov Moscow State University, Moscow, Russia aut NATIONALLICENCE 700 1- Rysenkova K. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut NATIONALLICENCE 700 1- Stambol'skii D. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut NATIONALLICENCE 700 1- Sulimov V. Research Computer Center, M. V. Lomonosov Moscow State University, Moscow, Russia aut NATIONALLICENCE 700 1- Tkachuk V. Russian Cardiology Research-and-Production Complex, Ministry of Health of the Russian Federation, Moscow, Russia aut NATIONALLICENCE 773 0- Bulletin of Experimental Biology and Medicine Springer US; http://www.springer-ny.com 158/5(2015-03-01), 700-704 0007-4888 158:5<700 2015 158 10517