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Anna Tashchilova Nadezhda Podoplelova Alexey Sulimov Danil Kutov Ivan Ilin Mikhail Panteleev Khidmet Shikhaliev Svetlana Medvedeva Nadezhda Novichikhina Andrey Potapov Vladimir Sulimov 《Molecules (Basel, Switzerland)》2022,27(4)
In the modern world, complications caused by disorders in the blood coagulation system are found in almost all areas of medicine. Thus, the development of new, more advanced drugs that can prevent pathological conditions without disrupting normal hemostasis is an urgent task. The blood coagulation factor XIIa is one of the most promising therapeutic targets for the development of anticoagulants based on its inhibitors. The initial stage of drug development is directly related to computational methods of searching for a lead compound. In this study, docking followed by quantum chemical calculations was used to search for noncovalent low-molecular-weight factor XIIa inhibitors in a focused library of druglike compounds. As a result of the study, four low-molecular-weight compounds were experimentally confirmed as factor XIIa inhibitors. Selectivity testing revealed that two of the identified factor XIIa inhibitors were selective over the coagulation factors Xa and XIa. 相似文献
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Novichikhina N. P. Shestakov A. S. Potapov A. Yu. Kosheleva E. A. Shatalov G. V. Verezhnikov V. N. Vandyshev D. Yu. Ledeneva I. V. Shikhaliev Kh. S. 《Russian Chemical Bulletin》2020,69(4):787-792
Russian Chemical Bulletin - Hybrid compounds based on 4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-diones containing a piperazine fragment were synthesized. Their inhibitory activity against... 相似文献
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Novichikhina N. P. Skoptsova A. A. Shestakov A. S. Potapov A. Yu. Kosheleva E. A. Kozaderov O. A. Ledenyova I. V. Podoplelova N. A. Panteleev M. A. Shikhaliev Kh. S. 《Russian Journal of Organic Chemistry》2020,56(9):1550-1556
Russian Journal of Organic Chemistry - The reaction of pyrrolo[3,2,1-ij]quinoline-1,2-diones with methyl (het)aryl ketones gave the corresponding 1-(het)arylmethylidenepyrroloquinolin-2-ones, and... 相似文献
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