Individual around the globe faces enormous problems from illnesses of the neurological system and the cerebrum, including neurodegenerative conditions and brain tumors. There are still no demonstrated viable treatments for neurological conditions, despite advances in drug delivery technologies such as solid lipid nanoparticles, nanostructured lipid carriers, and nano-liposomes. To address this, there is growing interest in leveraging naturally occurring bioactive substances for their therapeutic potential. However, challenges such as limited bioavailability and metabolism hinder their efficacy, particularly in the brain. Although various pharmaceutical interventions exist for neurodegenerative diseases, they often come with significant side effects, and there is currently no specific treatment to cure or slow down disease progression. Challenges such as the blood–brain barrier and blood–cerebrospinal fluid barrier present significant obstacles to deliver drugs into the brain. Strategies to improve drug penetration across these barriers include targeting specific transport systems and developing innovative drug delivery approaches. Hence, the development of nanocarriers capable of targeting bioactive compounds to the brain represents a promising approach for neurodegenerative disease therapy. This review explores the potential of bioactive compound-fortified nano-delivery systems for treating neurodegenerative diseases, with various compounds offering unique avenues for investigating neurodegeneration pathways and strategies in overcoming associated challenges.