Spectral (FT-IR, NMR, UV) characterization, DFT studies, and molecular docking of hydrazine derivatives as antiviral agent for yellow fever (YFV)

•Novel hydrazine derivatives AOU_1, AOU_2, and AOU_3 was studied.•Computational study was done at the B3LYP/6-311++G (d,p) in gas and solvent phase.•Theoretical and experimental FT-IR and NMR were in good agreement.•FMO, NBO, NPA, MESP, and DOS were all performed.•Molecular docking studies and ADMET shows that compounds are biologically active. Yellow fever virus continues to break out and claim lives in Africa and South America despite the availability of a vaccine. Furthermore, there are reports of neurological and multiorgan diseases in vaccinated cohorts, yet, there is no specific antiviral drug for this virus. Using the in-silico approach and density functional theory, the aim of the study is to assess hydrazine derivatives for potential antiviral properties. Molecular geometries, electronic properties, and molecular electrostatic potential were investigated using density functional theory (DFT) at the B3LYP/6–311++G (d,p) method. Accordingly, spectroscopic (FT-IR, UV, and NMR) characterizations for detailed structural elucidation have been conducted and interestingly, our results are in good agreement between the theoretical and the experiment. Molecular docking study was carried out to identify the potential binding affinities and the mode of interaction of the hydrazine derivatives with the selected YFV proteins and confirm their potential in serving as an antiviral drug. The proteins 2JQM and 6URV are well known target for the development of anti-viral drugs. From our results, the ligands returned higher binding affinities than the standard drug, favipiravir. The binding scores or affinities of the various ligands ranged from -5.0 to 5.3 kcal/mol while that of favipiravir was -4.2 kcal/mol for protein 2JQM. For protein 6URV, the binding affinities for the various ligands ranged from -7.2 to -7.9 kcal/mol while that of favipiravir was -5.1 kcal/mol. Interestingly, in comparison to the recommended drugs favipiravir, hydrazine derivatives possess high binding score and excellent ADMET properties and could serve as antiviral drugs for YFV. [Display omitted]