The newly developed drug delivery systems will make significant progress in the diagnosis and treatment of CNS disorders including autism spectrum disorder. This systematic review was conducted with the aim of elucidating the Molecular Mechanisms of the effect of Nanoparticles on Autism Spectrum Disorder Treatment or Progression. In this investigation, a comprehensive search incorporating pertinent keywords was performed on databases such as PubMed (MEDLINE), Scopus (Elsevier), and the Institute for Scientific Information (ISI) Web of Science, spanning from 1990 to 2023. The predominant findings across most of the research studies indicate an association between exposure to Nanoparticles and the autism spectrum disorder process. Specifically, Nanoparticles like Gold, Bumetanide, Naringenin, Hesperetin, Quercetin, erythropoietin, Zinc Oxide, Sumac and Gallic acid, Lutein, and encapsulated Aspirin exhibit therapeutic effects in mitigating autism spectrum disorder. While Titanium dioxide Nanoparticles are implicated in exacerbating the condition. The findings substantiate the link between utilization of/exposure to Nanoparticles and autism spectrum disorder. Moreover, it is worth noting that Nanoparticles, by influencing the oxidative stress, the antioxidant system, immune responses, inflammation, and signaling pathways have been correlated with the manifestation of autism spectrum disorder.