Global trials are grappling toward identifying prosperous remediation against the ever-emerging and re-emerging pathogenic respiratory viruses. Battling coronavirus, as a model respiratory virus, via repurposing existing therapeutic agents could be a welcome move. Motivated by its well-demonstrated curative use in herpes simplex and influenza viruses, utilization of the nanoscale zinc oxide (ZnO) would be an auspicious approach. In this direction, ZnO nanoparticles (NPs) were fabricated herein and relevant aspects related to the formulation such as optimization, structure, purity, and morphology were elucidated. In silico molecular docking was conducted to speculate the possible interaction between ZnO NPs and COVID-19 targets including the ACE2 receptor, COVID-19 RNA-dependent RNA polymerase, and main protease. The cellular internalization of ZnO NPs using human lung fibroblast cells was also assessed. Optimized hexagonal and spherical ZnO nanostructures of a crystallite size of 11.50 ± 0.71 nm and positive charge were attained. The pure and characteristic hexagonal wurtzite P63mc crystal structure was also observed. Interestingly, felicitous binding of ZnO NPs with the three tested COVID-19 targets, via hydrogen bond formation, was detected. Furthermore, an enhanced dose-dependent cellular uptake was demonstrated. The obtained results infer a rationale, awaiting validation from further biological and therapeutic studies.

This review describes different trials to model and predict drug payload in lipid and polymeric nanocarriers. It traces the evolution of the field from the earliest attempts when numerous solubility and Flory-Huggins models were applied, to the emergence of molecular dynamic simulations and docking studies, until the exciting practically successful era of artificial intelligence and machine learning. Going through matching and poorly matching studies with the wet lab-dry lab results, many key aspects were reviewed and addressed in the form of sequential examples that highlighted both cases.