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Application of Molecular Modeling to Development of New Factor Xa Inhibitors
Joint Authors
Sulimov, A. V.
Gribkova, Irina V.
Kochugaeva, Maria P.
Kutov, Danil C.
Shikhaliev, Khidmet S.
Medvedeva, Svetlana M.
Krysin, Michael Yu.
Sinauridze, Elena I.
Ataullakhanov, Fazoil I.
Katkova, E. V.
Sulimov, V. B.
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-15, 15 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-09-21
Country of Publication
Egypt
No. of Pages
15
Main Subjects
Abstract EN
In consequence of the key role of factor Xa in the clotting cascade and absence of its activity in the processes that do not affect coagulation, this protein is an attractive target for development of new blood coagulation inhibitors.
Factor Xa is more effective and convenient target for creation of anticoagulants than thrombin, inhibition of which may cause some side effects.
This study is aimed at finding new inhibitors of factor Xa by molecular computer modeling including docking SOL and postdocking optimization DISCORE programs.
After validation of molecular modeling methods on well-known factor Xa inhibitors the virtual screening of NCI Diversity and Voronezh State University databases of ready-made low molecular weight species has been carried out.
Seventeen compounds selected on the basis of modeling results have been tested experimentally in vitro.
It has been found that 12 of them showed activity against factor Xa (IC50 = 1.8–40 μM).
Based on analysis of the results, the new original compound was synthesized and experimentally verified.
It shows activity against factor Xa with IC50 value of 0.7 μM.
American Psychological Association (APA)
Sulimov, V. B.& Gribkova, Irina V.& Kochugaeva, Maria P.& Katkova, E. V.& Sulimov, A. V.& Kutov, Danil C.…[et al.]. 2015. Application of Molecular Modeling to Development of New Factor Xa Inhibitors. BioMed Research International،Vol. 2015, no. 2015, pp.1-15.
https://search.emarefa.net/detail/BIM-1054252
Modern Language Association (MLA)
Sulimov, V. B.…[et al.]. Application of Molecular Modeling to Development of New Factor Xa Inhibitors. BioMed Research International No. 2015 (2015), pp.1-15.
https://search.emarefa.net/detail/BIM-1054252
American Medical Association (AMA)
Sulimov, V. B.& Gribkova, Irina V.& Kochugaeva, Maria P.& Katkova, E. V.& Sulimov, A. V.& Kutov, Danil C.…[et al.]. Application of Molecular Modeling to Development of New Factor Xa Inhibitors. BioMed Research International. 2015. Vol. 2015, no. 2015, pp.1-15.
https://search.emarefa.net/detail/BIM-1054252
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1054252