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The synthesized compound  N ′-benzylidene-isonicotinohydrazide ( N-BINH ), was experimentally characterized using XRD and distinguished by using experimental spectroscopic methods. DFT, B3LYP method along with 6-311++G(d,p) basis set were applied to determine the optimal molecular geometry and vibrational wave numbers. Gauge Independent Atomic Orbital (GIAO) method and DFT were used to calculate the chemical shifts for  13 C and  1 H NMR in chloroform solvent. MEP analysis reveals that the site with an oxygen atom is the most reactive part of the  N-BINH  molecule. Computed UV–visible spectrum in MeOH and gas phase was generated by using the TD-DFT technique. The investigation also looked at electron localization function properties. Hirshfeld analysis demonstrates the 3D intermolecular interactions of the crystal surface, while fingerprint plots were used to elucidate the 2D interactions. By calculating the electrophilicity index, it was theoretically shown that the titled molecule could be bioactive. Further, molecular docking analysis was used to investigate the biological activity of the  N-BINH  with four distinct receptors to assess the finest ligand–protein interactions and similarity to the dynamic constituent.

Synthesis, X-ray diffraction, DFT, and molecular docking studies of isonicotinohydrazide derivative