Recent progress in MoS2 nanostructures for biomedical applications: Experimental and computational approach

In the category of 2D materials, MoS2 a transition metal dichalcogenide, is a novel and intriguing class of ma-terials with interesting physicochemical properties, explored in applications ranging from cutting-edge opto-electronic to the frontiers of biomedical and biotechnology. MoS2 nanostructures an alternative to heavy toxic metals exhibit biocompatibility, low toxicity and high stability, and high binding affinity to biomolecules. MoS2 nanostructures provide a lot of opportunities for the advancement of novel biosensing, nanodrug delivery system, electrochemical detection, bioimaging, and photothermal therapy. Much efforts have been made in recent years to improve their physiochemical properties by developing a better synthesis approach, surface functionalization, and biocompatibility for their safe use in the advancement of biomedical applications. The understanding of parameters involved during the development of nanostructures for their safe utilization in biomedical applica-tions has been discussed. Computational studies are included in this article to understand better the properties of MoS2 and the mechanism involved in their interaction with biomolecules. As a result, we anticipate that this combined experimental and computational studies of MoS2 will inspire the development of nanostructures with smart drug delivery systems, and add value to the understanding of two-dimensional smart nano-carriers.