Quantum chemical, spectroscopic, hirshfeld surface and molecular docking studies on 2-aminobenzothiazole

Abstract

The quantum chemical properties and experimental spectroscopy of 2-aminobenzothiazole (2-ABT) were explored. DFT(Density functional theory) technique used to calculate different properties of 2-ABTcomputationally. Surface analysis carried out by Hirshfeld, and experimental spectrochemical analysis such as-NMR (1H NMR and 13C NMR), FT-IR, and UV-Visible examined experimentally. The B3LYP method with 6–311++G(d,p) basis set was used to obtain the optimal structure that serves as the foundation for all other calculations (vibrational frequency, NBO, NHO, NLO, FMO, and so on). Hirshfeld surface analysis and finger print plots were used to describe the intermolecular interactions on the crystal surface in detail. 2-ABT is stabilized primarily via the creation of H…H/C…H and S…H contacts, according to a Hirshfeld surface analysis of intermolecular interactions. VEDA completed all potential energy distribution assignments. The electron localization function was used to determine binding energy, ellipticity, and isosurface projection using the atom in molecule theory (AIM). The NBO analysis was used to determine the interactions between the donor and the acceptor. The molecule's reactive areas were revealed using Fukui functions and molecular electrostatic potential (MEP). UV–Vis spectrum calculated with different solvents using TD-DFT/IEFPCM techniques. ORCA calculated thermodynamic parameters such as free energy, enthalpy, and entropy at various temperatures. In the excited state, maps of hole and electron density distribution were generated using DMSO and MeOH. The bio-active probability of the chemical was theoretically proven by computing the electrophilicity index. Molecular docking is used to calculate and confirm protein-ligand interactions. The title molecule was also used in medicinal fields and for drug development.