Crystal growth, hirshfeld surface analysis DFT and molecular docking study of 4-methoxy benzaldehyde 2-aminophenol –an antituberculosis agent

Résumé fourni par la source

4-methoxy benzaldehyde 2-aminophenol (MAP) single crystals was grown using slow evaporation solution growth technique. Computational studies of MAP crystal in the gaseous state were carried out using the Gaussian 09 program. Theoretical analyses of molecular geometry, intermolecular interactions (Crystal Explorer 17.5), and simulated FT-IR spectra with experimental results were compared. UV-Vis absorption and various parameters were calculated from the optimized Gaussian using the B3LYP method at the 6-311++G(d,p) basis set. Nonlinear optical properties of the as-grown crystals were explained based on the non-zero value of hyperpolarizability obtained through optimization. Drug likeness and antituberculosis activity was investigated using molecular docking studies.

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