Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid (BPTA) have been studied on different silver sols. Very large changes are observed for Raman and SERS bands. Observed variations in the ring modes may be due to surface π-electron interactions and presence of this indicated that molecule is inclined with respect to the metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further BPTA pharmaceutical applications. Reactivity properties are obtained from DFT and MD simulations. The quantum-mechanical level of theory has been applied to obtain information about the MEP and ALIE surfaces. These calculations give sensitivity of BPTA towards autoxidation mechanism. An influence of water has been studied computationally, via the MD simulations and RDF analysis. This level of theory was also used to identify possible excipient substance for this molecule.

Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties / Mary, Y. S.; Mary, Y. S.; Armakovic, S.; Armakovic, S. J.; Kratky, M.; Vinsova, J.; Baraldi, C.; Gamberini, M. C.. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - 329:(2021), pp. 1-11. [10.1016/j.molliq.2021.115582]

Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Baraldi C.;Gamberini M. C.
2021

Abstract

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid (BPTA) have been studied on different silver sols. Very large changes are observed for Raman and SERS bands. Observed variations in the ring modes may be due to surface π-electron interactions and presence of this indicated that molecule is inclined with respect to the metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further BPTA pharmaceutical applications. Reactivity properties are obtained from DFT and MD simulations. The quantum-mechanical level of theory has been applied to obtain information about the MEP and ALIE surfaces. These calculations give sensitivity of BPTA towards autoxidation mechanism. An influence of water has been studied computationally, via the MD simulations and RDF analysis. This level of theory was also used to identify possible excipient substance for this molecule.
2021
329
1
11
Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties / Mary, Y. S.; Mary, Y. S.; Armakovic, S.; Armakovic, S. J.; Kratky, M.; Vinsova, J.; Baraldi, C.; Gamberini, M. C.. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - 329:(2021), pp. 1-11. [10.1016/j.molliq.2021.115582]
Mary, Y. S.; Mary, Y. S.; Armakovic, S.; Armakovic, S. J.; Kratky, M.; Vinsova, J.; Baraldi, C.; Gamberini, M. C.
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1247495
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 42
  • ???jsp.display-item.citation.isi??? 39
social impact