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APPLICATIONS: Organic Chemistry

The development of new generation drugs: anticoagulants, hypolipidemic and anticancer medications

Aibush Arseny
Semenov Institute of Chemical Physics of RAS

DRIVER: The main goal of this project is the search of new classes of chemical compounds which can be used as potential drugs of new generation: anticoagulants, hypolipidemic and anticancer medications. New potential anticoagulants were found. The search of hypolipidemic and anticancer medications is under way.

STRATEGY: The search method consists of several stages which include: in-silico virtual screening, chemical synthesis, in-vitro tests. Each stage taking into account the possibilities of other stages.

OBJECTIVE: The search of new effective (better or at least equal in comparison with known analogs) drugs to prevent heart attack, stroke, instable angina, venous thrombosis and pulmonary embolism, hypolidemia and malignant tumors (the last two are at the beginning stage).

IMPACT: In case of successful results of the project new effective drugs which slow down blood coagulation will found. Currently this part of the project is in the stage of preclinical tests. The search of new hypolipidemic and anticancer active compounds has been started.

USAGE: Drug development, Medicine

AREA: Fundamental Medicine and Phisiology, Organic Chemistry

Molecular dynamics simulation of flaviviral envelope proteins

Osolodkin Dmitry
Moscow State Uiversity

DRIVER: Theoretical study of structural determinants of virion properties. Molecular dynamics simulation of viral fusion

STRATEGY: Molecular dynamics simulation of a series of envelope protein models differing by point substitutions and protonation state

OBJECTIVE: Point mutations introduced during virus life cycle in different hosts affect the properties of viral particles, such as the interaction with cell surface proteins and (indirectly) virulence. No obvious correlations exist between these mutations and properties, so structural study should be helpful in revealing the basis for such differences. Simulation of the viral fusion process will allow us to understand the molecular basis of this sophisticated machinery and to understand the mechanism of functioning of such sophisticated molecular machine as virus

IMPACT: Deep understanding of connection between amino acid sequence of viral proteins and the properties of a viral particle. Simulation of viral fusion process

USAGE: Design of new antiviral compounds and molecular machines

AREA: Structure and Dynamics of Atomic-Molecular Systems, Organic Chemistry