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In response to the global issue of water scarcity exacerbated by climate change, this study investigates the physicochemical properties of water resources within the Algerian hydrographic basin. Despite efforts to develop groundwater sources for drinking water, contamination risks from nearby agricultural and industrial activities remain significant. To address this, the study focuses on characterizing these water sources, particularly noting elevated levels of nitrates and manganese ions beyond acceptable limits. Despite the negative correlation between manganese and nitrate ions, we have modeled complexes containing both and compared them with others to assess their chemical and biological activities. This integrated approach allows us to understand complex ion interactions and propose innovative solutions for managing water resources more effectively. Through our work, we aim to contribute to the development of sustainable water management strategies, bridging the gap between theoretical modeling based on Density Functional Theory and practical applications. By combining empirical data with theoretical insights, we aspire to offer comprehensive solutions for mitigating water contamination and ensuring access to clean drinking water for communities in the Algerian hydrographic basin. [ABSTRACT FROM AUTHOR]