Ontology highlight
ABSTRACT:
SUBMITTER: Remko M
PROVIDER: S-EPMC6273828 | biostudies-literature | 2016 Feb
REPOSITORIES: biostudies-literature
Molecules (Basel, Switzerland) 20160204 2
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) method. The fully optimized conformers of these anticoagulants show a characteristic l-shape structure, and the water had a remarkable effect on the equilibrium geometry. According to the calculated pKa ...[more]