Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a benzoic acid derivative

Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced Raman scattering of 4-((3-bromo-5-chloro-2-hydroxybenzylidene)amino)benzoic acid (BCHB) have been studied on different silver colloids concentrations in order to know the particular chemical species responsible for the spectra. For Raman and surface enhanced Raman scattering (SERS) wavenumbers, changes are observed. Observed variations in the modes of ring may be due to interaction of the p-electrons and presence of this indicated that RingII is more inclined than RingI and the BCHB assumes inclined orientation for concentration 10(-3) M. Changes in orientation are seen in SERS spectra depending on concentration. In order to determine the electron-rich and poor sites of BCHB, the molecular electrostatic potential was also constructed. The molecular docking studies show that the bindings and interactions with the receptors may be supporting evidence for further studies in design further BCHB pharmaceutical applications. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

This study investigated spectroscopic analysis, density functional theory (DFT) studies, and surface enhanced Raman scattering of BCHB on different silver colloids concentrations, revealing changes in ring modes, orientation, and potential electron-rich and poor sites. The molecular docking studies support further research on designing pharmaceutical applications for BCHB.