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Tropical Journal of Pharmaceutical Research
Pharmacotherapy Group, Faculty of Pharmacy, University of Benin, Benin City, Nigeria
ISSN: 1596-5996
EISSN: 1596-9827
Vol. 16, No. 2, 2017, pp. 397-405
Bioline Code: pr17052
Full paper language: English
Document type: Research Article
Document available free of charge

Tropical Journal of Pharmaceutical Research, Vol. 16, No. 2, 2017, pp. 397-405

 en Computer-aided discovery of antimicrobial agents as potential enoyl acyl carrier protein reductase inhibitors
Ghattas, Mohammad A; Eissa, Nermin A; Bardaweel, Sanaa K; Mellal, Abdallah Abu & Atatreh, Noor


Purpose: To perform a virtual screening for a set of drug-like ligand library against the Staphylococcus aureus check for this species in other resources enoyl acyl carrier protein reductase, saFabI.
Methods: The virtual screening was conducted based on a previously validated pharmacophore-constrained docking. Consequently, the top list obtained was filtered using visual inspection where forty compounds were selected for experimental testing using disk-diffusion test and broth dilution method. The hits obtained were checked for their toxicity against human fibroblasts cell lines.
Results: Three compounds were active against Staphylococcus aureus and other tested gram-positive bacteria. However, no significant inhibitory activity (p < 0.05) was detected against Escherichia coli check for this species in other resources or Candida albicans check for this species in other resources . The minimum inhibitory concentration (MIC) values for the most active compounds were identified using the broth dilution method; all of them exhibited inhibitory activity within micromolar range. The docking results showed that the hits obtained exhibited a small size with a nice binding mode to saFabI enzyme, forming the important interactions with the key residues. Furthermore, the best three hits demonstrated good safety profile as they did not show any significant toxicity against human fibroblast cell line.
Conclusion: Overall, the newly discovered hits can act as a good starting point in the future for the development of safe and potent antibacterial agents.

Enoyl acyl carrier protein reductase; saFabl; Antibacterial agents; Docking; Constraint; Virtual screening

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