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The ligand-protein complex was studied using an MD simulation. It provides a comprehensive grasp of a biomolecular system's dynamics, mechanism, and atom’s nature. Two distinct receptors have been docked with the target drug 2-Hydrazinobenzothiazole (2-HBT), also known as 1,3-benzothiazol-2-ylhydrazine (IUPCA name). All obtained observations of the 2-Hydrazinobenzothiazole drug are discussed with appropriate literature survey. Density functional theory using the higher-order basis set 6-311++G was used to determine the theoretical traits and characteristics. The spectroscopic characterizations of FT-IR, FT-Raman, UV-visible, and NMR were calculated throughout this work. This research adds to the examination of a pharmaceutically active “2-Hydrazinobenzothiazole” drug's geometrical structure, vibrational spectra, and corresponding assignments as well as PED values with electrical, thermodynamic, optical, and nonlinear properties. Theoretically and experimentally observed results of all characterizations were compared, including NMR, UV–visible, infrared, and Raman spectroscopy. The named drug exhibits good biological activity in nature, as demonstrated theoretically by molecular docking. Time-dependent density function theory (TD-DFT) highlighted the contrast in between Highest occupied (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap with UV absorption spectra. Besides , in Infrared and Raman characterization vibration spectra, a scaling factor eliminates the solid-to-gas phase transition.

Molecular Docking, Dynamic Simulation and DFT Approach to Noble “2-Hydrazinobenzothiazole” Compound