Herein, a theoretical model has been designed to study the aggregation behaviour of native bovine insulin using computational tools. Herein, self-association and aggregation of insulin in the presence of Gemini surfactant was investigated. The data showed the noteworthy interaction and stabilization of insulin due to the Gemini surfactants. Using Gemini surfactants having spacer of two carbons i.e., ethylene group, it was found that Gemini surfactant, 71 found to be best for the stabilization of insulin. This conclusion is based on the energy contributed due to hydrogen bonding, electrostatic interaction and Van der Waals interactions. Further, Gemini surfactant, 71 has been proven a better stabilizer when the results were compared with the reported ligands as in PDB files (1ZNI, 2HR7 and 2OLY). Further, its comparison was done with conventional surfactants. It was found that Gemini surfactant, 71 is more potent than the conventional surfactants.