Novel schiff base as potent antimalarial: Synthesis, single crystal x-ray structure, spectroscopic analysis, theoretical investigation and molecular docking studies

• (E)-N1-((2-hydroxynaphthalen-1-yl)methylene)benzohydrazide synthesized and characterized. • DFT performed, employing B3LYP/6–311 + G(d,p), to corroborate the experimental findings. • Good agreement between experimental data and the theoretical values. • HOMO-LUMO band gaps, Mulliken atomic charges, various thermochemical parameters were done. • Docking revealed the antimalarial activity of novel Schiff base against Plasmodium falciparum . The title compound N’-[(E)-(2-Hydroxy-1-naphthyl)methylene]benzohydrazide was compounded completely by the condensation reaction between 2-hydroxynaphthaldehyde and benzhydrazide. The Schiff base obtained was attributed by single-crystal X-ray diffraction (SCXRD), FT-IR, UV–Visible spectroscopy, and mass spectrometry. Computational validation was performed using DFT- B3LYP/6–311 + G(d,p) theory to ascertain the optimal geometry of the compound. Thermodynamic parameters and nonlinear optical (NLO) plots were also investigated. The HOMO-LUMO energy gap was found to be 3.6380 eV. Mulliken charges were found and electrostatic field surface mapping conducted to explore various properties. Theoretical findings were consistent with experimental results. Molecular docking studies revealed that the Schiff base exhibits antimalarial activity against Plasmodium falciparum , with the LibDock score and binding energy assessed for the malaria-causing protein 4WZ3. ADMET analysis indicated favorable pharmacokinetic properties of the synthesized ligand compared to current antimalarial drugs, highlighting its potential for malaria treatment.