Computational Design of Two New Vitamin K Epoxide Reductase Inhibitors

ABSTRACT Vitamin K epoxide reductase (VKOR) inhibitors are commonly used to treat atrial fibrillation and ischemic stroke. However, due to the side effects and poor absorbance of existing drugs, there is urgent need for developing better VKOR inhibitor drugs. In this work, computational bioisosteric replacement and chemical intuition were used to design two novel VKOR inhibitors. The new candidates are predicted to have improved ADMET and binding properties compared to existing drugs.