Growth, spectral and docking studies on the π- electron conjugated molecule- 4-hydroxy-3-methoxybenzylidene aminobenzoate

Abstract

4-hydroxy-3-methoxybenzylidene aminobenzoate (HMAB) was grown by slow evaporation solution growth technique. The functional groups in the grown crystal were identified from FTIR spectral assessment. The optical properties together with transmittance of the grown crystals are established from UV-Visible spectroscopic examination. The thermal balance of the grown crystal has been examined by TGA/DTA analysis. The intermolecular hydrogen bond interactions that exist in the crystal structure of the HMAB have likewise been explored by Hirshfeld surface studies. The electronic charge appropriation, reactivity of the atoms were analyzed through density functional studies using  B3LYP with 6-311G (d,p) basis set. The molecular docking studies on 4-hydroxy-3-methoxybenzylidene aminobenzoate confirmed that the compound is effective against specific pathogens, like Pseudomonas aeruginosa, Aspergillus sp, Plasmodium falciparum.