This research highlights the efficacy of mixed micellar systems as an innovative chemical formulation for improving the binding properties of active pharmaceutical drugs. The formulations based on the mole fraction were utilized for preparing mixed micelles with anionic sodium dioctyl sulfosuccinate (AOT) and sodium dodecyl sulphate (SDS). DLS measurements demonstrated the formation of small micelles and mixed micelles in SDS-AOT combinations. A UV absorbance investigation demonstrated the effectiveness of the SDS-AOT mixed micelles for determining the binding constant (Kb) and mean ion occupancy (i0) of the anticonvulsant gabapentin (GBP) drug. Kb values increased, but the occupancy (i) of GBP per micelle decreased by decreasing the mole fraction (α) of SDS from αSDS 0.9 to 0.1, predicting a shift in occupancy of drugs from the Palisade to the Stern layer. To get a better comprehension of micellization behavior and preferential interaction of the drugs under study, molecular docking studies were performed. According to the docking studies, the GBP displayed significant binding in the presence of SDS-AOT when compared to pure SDS and AOT molecules. Ultimately, in pharmaceutical applications, mixed micelle played an important role in enhancing the binding and encapsulation efficiency of drugs