Exploring the physicochemical and computational insights of Arisaema propinquum Schott with sodium dodecyl sulfate in hydroethanolic system

• Thermodynamic studies reveal that SDS micellization in Arisaema propinquum Schott extract–ethanol systems is spontaneous and predominantly entropy-driven. • Leaf and rhizome extracts significantly reduce the CMC of SDS, enhancing micellar formation and surfactant efficiency in hydroethanolic environments. • SDS micellization in ethanol-rich systems (70% v/v) with Arisaema propinquum Schott extracts is spontaneous and strongly entropy-driven, with optimal thermodynamic stability. • DFT calculations confirm increased reactivity of SDS in ethanol through reduced HOMO–LUMO gap and higher electrophilicity, supporting experimental observations. Arisaema propinquum, a medicinal plant that has unexplored properties, is found in the Himalayas. It was studied regarding its effects on the thermodynamic characteristics and micellization of sodium dodecyl sulphate (SDS) in mixtures of hydroethanol solvents. This study conducted a thorough analysis of the effects of temperature, solvents, and extracts from both leaves and rhizomes on SDS micellization, thereby highlighting the possibility of developing eco-friendly surfactant formulations. Conductivity measurements were performed up to the critical micelle concentration in different ethanol concentrations (0%, 10%, 30%, and 70% v/v) at the specified temperatures (293.15 K and 308.15 K) as part of the experimental evaluation . Thermodynamic parameters such as standard Gibbs free energy ( Δ G m 0 ), enthalpy ( Δ H m 0 ), and entropy ( Δ S m 0 ), were determined, indicating that micellization occurs spontaneously, is mainly influenced by entropy, and is significantly influenced by temperature-solvent composition. Density functional theory (DFT)-based computational investigations have demonstrated that the addition of SDS not only enhances its reactivity but also its stability when mixed with ethanol. This is evident in the reduction of the HOMO-LUMO energy gap and changes in the electron distribution, allowing for detectable alterations in the species. Notably, the process of micellization was gradually shifted from endothermic to exothermic as the concentration of ethanol increased, with 70% v/v ethanol being the most favourable for both enthalpy and entropy. The results not only provide a better understanding of the molecular level of hydrophobic interactions in mixed solvent systems but also highlight the usefulness of plant-derived modifiers in pharmaceutical applications, such as antimicrobial and anticancer studies, among others.