Tumor-derived exosomes-based cancer early detection: a molecular dynamics simulation

Nanotechnology and nanomedicine are vitally promising scopes for cancer diagnosis and therapy. Likewise, molecular dynamics (MD) has become a novel major technique that developed to design pioneering nano-biosensor as well as nanocarriers in this regard. Furthermore, cancer diagnosis using nano-biosensors such as glioblastoma cancer in early stage is imperative to enhance the efficacy of treatment. Tumor cellderived exosomes or tumor antigens are nanovesicles responsible for tumorigenesis and transferring information between cells which delivery oncogenes and onco-microRNAs. They are also present in blood and other bodily fluids in the early stage of disease, and potentially can use in early detection of several cancer types. In this work, we report on the use of classical MD simulations to study the binding mechanism of functionalized single-walled carbon nanotubes (SWCNTs) with Tim-4 to the tumor-derived exosomes phosphatidylserine (Ptd-L-Ser) receptor. All-atom MD simulations of Tim-4-SWCNT and Tim-4- Ptd-L-Ser allowed us to observe several phenomena. These MD studies verify that Tim-4 retains its biological functionality when attached to SWCNT and provides a computational approach to confirming appropriate affinity between Tim-4 and Ptd-L-Ser receptor of tumor antigens.