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Prediction of different antibacterial activity in a new set of formyl hydroxyamino derivatives with potent action on peptide deformylase using structural information

  • Saeed YousefinejadEmail author
  • Marjan Mahboubifar
  • Sahar Rasekh
Original Research
  • 17 Downloads

Abstract

Due to the essential role of peptide deformylase (PDF) at the bacterial growth cycle, it is a noteworthy target for developing a novel antibacterial agent. In the current study, the antibacterial activities of a set of 44 new structures of formyl hydroxyamino derivatives as PDF inhibitors were quantified using quantitative structure–activity relationship (QSAR). Artificial neural networks (ANN) were used as a chemometrics tool for QSAR modeling. Three quantitative models were suggested to relate the chemical structural features of the formyl hydroxyamino derivatives to their antibacterial activities (pIC50) against Staphylococcus aureus, methicillin-susceptible S. aureus (MSSA), and methicillin-resistant S. aureus (MRSA) peptide deformylase. The sufficiency of the model for prediction of the antibacterial activities of the desired PDF inhibitor compounds against S. aureus, MSSA, and MRSA was statistically demonstrated according to the validation parameters such as coefficient of determination (R2), mean square error (MSE) in training, validation, and prediction sets, and also using applicability domain (AD) and randomization test.

Keywords

Antibacterial Quantitative structure–activity relationship (QSAR) Peptide deformylase inhibitors 

Notes

Funding information

This study was financially supported by Shiraz University of Medical Sciences (grant no. 97-01-42-17151).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2018_1242_MOESM1_ESM.docx (38 kb)
ESM 1 (DOCX 38 kb)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Research Center for Health Sciences, Institute of Health, Department of Occupational Health Engineering, School of HealthShiraz University of Medical SciencesShirazIran
  2. 2.Medicinal and Natural Products Chemistry Research CenterShiraz University of Medical SciencesShirazIran
  3. 3.Department of Chemistry, Shiraz BranchIslamic Azad UniversityShirazIran

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