Molecular docking simulation
To demonstrate the molecular mechanism between rivaroxaban and CYP2J2, molecular docking simulation was conducted using a CYP2J2 crystal structure homology model. This model was constructed using the Clustal Omega webserver (https://www.ebi.ac.uk/Tools/msa/clustalo/), as previously described [19]. Docking simulation was performed using SYBYL (X-1.1). The 3D structure of rivaroxaban was subjected to energy minimization with the default Tripos force field parameters, and the Gasteiger-Hückel charges were calculated for each compound. The Surflex-Dock mode was used to generate binding conformations of rivaroxaban with CYP2J2, from which the optimal conformations were determined by their empirical functions TotalScore, ChemScore and CScore. In addition, the PyMOL Molecular Graphics System, version 16.1.0.15350 (DeLano Scientific LLC) was used to visualize the docking results.