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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

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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.

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Funding

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

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Authors and Affiliations

  1. Research Center for Health Sciences, Institute of Health, Department of Occupational Health Engineering, School of Health, Shiraz University of Medical Sciences, Shiraz, Iran

    Saeed Yousefinejad

  2. Medicinal and Natural Products Chemistry Research Center, Shiraz University of Medical Sciences, Shiraz, Iran

    Marjan Mahboubifar

  3. Department of Chemistry, Shiraz Branch, Islamic Azad University, Shiraz, Iran

    Sahar Rasekh

Authors
  1. Saeed Yousefinejad
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  2. Marjan Mahboubifar
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  3. Sahar Rasekh
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Correspondence to Saeed Yousefinejad.

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Yousefinejad, S., Mahboubifar, M. & Rasekh, S. Prediction of different antibacterial activity in a new set of formyl hydroxyamino derivatives with potent action on peptide deformylase using structural information. Struct Chem 30, 925–936 (2019). https://doi.org/10.1007/s11224-018-1242-x

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  • DOI: https://doi.org/10.1007/s11224-018-1242-x

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