Low RMSD, RMSF, Rg, and SASA values as well as high intermolecular interactions indicated that GABBR2–saikosaponin C, GABBR2–baicalin, NFKBIA–glycyrrhizic acid, and PTGS2–lobetyolin complexes were quite stable, highlighting their potential as promising candidates for fever treatment. The gene discussed is NFKBIA; the disease is Fever.