These findings suggest that Ligand III and Ligand IV are promising candidates for blocking the αhemolysin pore and mitigating its toxic effects. Further molecular dynamics simulations are recommended to evaluate the stability and effectiveness of these ligands in dynamic conditions. The blood-brain barrier (BBB) is a selectively permeable barrier that permits essential nutrients to flow into the blood while shielding the brain from harmful substances in the bloodstream. It comprises pericytes, astrocytic end-feet, and endothelial cells with tight junctions, thus forming a very restrictive microenvironment for drug delivery. Considering that primarily minuscule, lipophilic, and nonpolar molecules generally are able to cross the BBB on independently, this presents a major hurdle for the treatment of neurological diseases and requires the implementation of specialized delivery systems such nanoparticles, aptamers, or carrier-mediated transport systems. Gastrointestinal (GI) absorption is the mechanism via which medications and nutrients are absorbed from the digestive system into the circulation. The efficacy of GI absorption is contingent upon multiple parameters, including the drug's solubility, stability inside the digestive milieu, permeability across the intestinal lining, and durability for metabolic degradation. For optimal absorption, pharmaceutical drugs must withstand the acidic environment of the stomach and enzymatic activity in the intestines, while ensuring sufficient uptake via the gut epithelium, often preferring lipophilic and small-molecule compounds.