An insight into in silico strategies used for exploration of medicinal utility and toxicology of nanomaterials.

Nanomaterials (NMs) and the exploration of their comprehensive uses is an emerging research area of interest. They have improved physicochemical and biological properties and diverse functionality owing to their unique shape and size and therefore they are being explored for their enormous uses, particularly as medicinal and therapeutic agents. Nanoparticles (NPs) including metal and metal oxide-based NPs have received substantial consideration because of their biological applications. Computer-aided drug design (CADD) involving different strategies like homology modelling, molecular docking, virtual screening (VS), quantitative structure-activity relationship (QSAR) etc. and virtual screening hold significant importance in CADD used for lead identification and target identification. Despite holding importance, there are very few computational studies undertaken so far to explore their binding to the target proteins and macromolecules. Although the structural properties of nanomaterials are well documented, it is worthwhile to know how they interact with the target proteins making it a pragmatic issue for comprehension. This review discusses some important computational strategies like molecular docking and simulation, Nano-QSAR, quantum chemical calculations based on Density functional Theory (DFT) and computational nanotoxicology. Nano-QSAR modelling, based on semiempirical calculations and computational simulation can be useful for biomedical applications, whereas the DFT calculations make it possible to know about the behaviour of the material by calculations based on quantum mechanics, without the requirement of higher-order material properties. Other than the beneficial interactions, it is also important to know the hazardous consequences of engineered nanostructures and NPs can penetrate more deeply into the human body, and computational nanotoxicology has emerged as a potential strategy to predict the delirious effects of NMs. Although computational tools are helpful, yet more studies like in vitro assays are still required to get the complete picture, which is essential in the development of potent and safe drug entities.