© 2021 Elsevier B.V.Hepatocellular carcinoma is one of the severe types of malignancy characterized by rapid tumor growth and is mostly found in the last stage of very advanced tumor formation. In this manuscript, we present the gross structural features of sorafenib and its reactivity and wavefunction properties using computational simulations. Density functional theory was used to optimize the ground state geometry and docking was used to predict biological activity. Various intermolecular interactions are analyzed and reaction sites for attacking electrophiles and nucleophiles identified. The calculated values of electron density, Laplacian and ellipticity for all bonds designated the formation of an ionic or covalent bond. Regions between carbon and nitrogen have high LOL values showing covalent bond nature. Molecular docking and dynamics simulations studies show that from the binding energy, RMSD, RMSF and Rg analysis of sorafenib and multidrug resistance-associated protein 1 forms a stable and stable interaction.