Theoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors

Theoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors

The geometries and energies of factor Xa inhibitors edoxaban, eribaxaban, fidexaban, darexaban, letaxaban, and the dual factor Xa and thrombin inhibitors tanogitran and SAR107375 in both the gas-phase and aqueous solution were studied using the Becke3LYP/6-31++G(d,p) or Grimme’s B97D/6-31++G(d,p) me...

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Bibliographic Details
Main Authors: Milan Remko, Anna Remková, Ria Broer
Format: Article
Language:English
Published: MDPI AG 2016-02-01
Series:Molecules
Subjects:
density functional theory (DFT)
anticoagulants
conformation
solvent effect
acidity
lipophilicity
absorption
Online Access:http://www.mdpi.com/1420-3049/21/2/185

Internet

http://www.mdpi.com/1420-3049/21/2/185

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