Study on novel PtNP–sorafenib and its interaction with VEGFR2

With the developments of nanodrugs, some drugs have combined with nanoparticles (NPs) to reduce their side-effects and increase their therapeutic activities. Here, a novel nanodrug platinum nanoparticle–sorafenib (PtNP–SOR) was proposed for the first time. By means of molecular dynamics simulation, the stability and biocompatibility of PtNP–SOR were investigated. Then, the interaction mechanism between PtNP–SOR and vascular endothelial growth factor receptor 2 (VEGFR2) was explored and compared with that of the peptide 2a coated PtNPs. The results showed that PtNP–SOR could bind to VEGFR2 more stably, which was driven by the Coulombic and strong dispersion interaction between PtNP–SOR and VEGFR2. According to their contributions obtained from the decomposition of binding free energies, the key residues in VEGFR2 were identified to form the specific space, which increased the affinity with PtNP–SOR. This study provided useful insights to the design of PtNP-drugs as well as important theoretical proofs to the interaction between PtNP–SOR and VEGFR2 at a molecular level, which can be of large help during the development and optimization of novel nanodrugs.