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Cheminformatics Study on Structural and Bactericidal Activity of Latest Generation β-Lactams on Widespread Pathogens.

Ana Maria Raluca Gherman1,2, Nicoleta Elena Dina1, Vasile Chiș2

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|October 27, 2022
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Summary

This study reports Raman spectra and DFT calculations for oxacillin, carbenicillin, and azlocillin. It reveals their chemical reactivity and bactericidal activity, proposing a novel SERS-based resistogram for A. hydrophila.

Keywords:
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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Microbiology

Background:

  • Penicillins are crucial antibiotics, but understanding their molecular properties and mechanisms of action is vital for combating resistance.
  • Vibrational spectroscopy and computational methods offer powerful tools for characterizing drug molecules and predicting their behavior.

Purpose of the Study:

  • To report and assign Raman spectra for oxacillin, carbenicillin, and azlocillin using DFT.
  • To investigate the chemical reactivity and bactericidal efficiency of these penicillins.
  • To develop a novel SERS-based resistogram for bacterial identification and resistance profiling.

Main Methods:

  • Density Functional Theory (DFT) calculations with B3LYP/6-31G(d) and 6-311+G(2d,p) basis sets.
  • Molecular docking studies.
  • Frontier Molecular Orbital (FMO) and Molecular Electrostatic Potential (MEP) analyses.
  • Disk diffusion method for bactericidal activity testing.
  • Surface-Enhanced Raman Spectroscopy (SERS) coupled with Principal Component Analysis (PCA).

Main Results:

  • Complete assignment of normal modes for oxacillin, carbenicillin, and azlocillin Raman spectra.
  • Correlation between FMO/MEP data and the observed bactericidal efficiency against Gram-positive and Gram-negative bacteria.
  • Successful demonstration of SERS-PCA resistogram for *A. hydrophila*.

Conclusions:

  • The study provides fundamental spectroscopic and computational data for key penicillins.
  • Cheminformatics and vibrational spectroscopy can predict and explain antibiotic efficacy.
  • The SERS-PCA resistogram offers a promising approach for rapid clinical diagnostics and antibiotic resistance monitoring.