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

Maria Cristina Gamberini; Y Shyma Mary; Y Sheena Mary; Martin Krátký; Jarmila Vinsova; Cecilia Baraldi

doi:10.1016/j.saa.2020.119265

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

Spectrochim Acta A Mol Biomol Spectrosc. 2021 Mar 5:248:119265. doi: 10.1016/j.saa.2020.119265. Epub 2020 Dec 2.

Authors

Maria Cristina Gamberini¹, Y Shyma Mary², Y Sheena Mary³, Martin Krátký⁴, Jarmila Vinsova⁴, Cecilia Baraldi¹

Affiliations

¹ Department of Life Sciences, University of Modena and Reggio Emilia, via G. Campi 103, 41125 Modena, Italy.
² Researcher, Thushara, Neethinagar-64, Kollam, Kerala, India.
³ Researcher, Thushara, Neethinagar-64, Kollam, Kerala, India. Electronic address: marysheena2018@rediffmail.com.
⁴ Department of Organic and Bioorganic Chemistry, Faculty of Pharmacy in Hradec Králové, Charles University, Akademika Heyrovského 1203, 500 05 Hradec Králové, Czech Republic.

PMID: 33316651
DOI: 10.1016/j.saa.2020.119265

Abstract

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 π-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.

Keywords: Benzoic acid; DFT; Docking; MEP; SERS.