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• Investigate rheosmin (HHC) as an inhibitory agent for Lassa fever nucleoprotein protein. • HHC exhibited considerable inhibitory effect on Lassa fever's NP protein • The geometry and electronic structure of HHC shows a close conformational arrangement • HHC is stable with electrophilicity index quite suitable for drug development. • Studied compound has the potential to be exploited as an antiviral agent against Lassa fever. In the present work, the X-crystallography, structural and electronic properties, and modulatory potential of Rheosmin (((E)-2-(4-(4-hydroxyphenyl)butan-2-ylidene)hydrazine-1-carbothioamide) against Lassa Virus nucleoprotein were explored. Computational investigations were accomplished withing the confines of Density Functional Theory method with the M06-2X functional and def2svp basis set. The theoretically predicted conformation was corelated with the solid-state crystallographic structure via geometry and structural confirmation. The stabilization mechanism as well as reactivity of the compound was further explored through the NBO charge transfer analysis and frontier molecular orbital (FMO) analysis. Moreover, the fundamental vibrations and infrared absorptivity of the compound are also accounted for in comparison with other reported structures in literature. The results generally evinced a considerable stability index for the studied compound therefore suggesting its suitability for bio-medicinal applications. The compound was found to possess the potential to modulate the activities of nucleoprotein from Lassa virus which are essential proteins for viral replication and pathogenesis. Thus, this compound could be further explored as antiviral agent for Lassa virus. [Display omitted] [ABSTRACT FROM AUTHOR]