Computer-aided discovery of antimicrobial agents as potential enoyl acyl carrier protein reductase inhibitors
作者： Mohammad A Ghattas , Nermin A Eissa , Sanaa K Bardaweel , Abdallah Abu Mellal , Noor Atatreh
关键词:
摘要: Purpose : To perform a virtual screening for set of drug-like ligand library against the Staphylococcus aureus enoyl acyl carrier protein reductase, saFabI. Methods The was conducted based on previously validated pharmacophoreconstrained docking. Consequently, top list obtained filtered using visual inspection where forty compounds were selected experimental testing disk-diffusion test and broth dilution method. hits checked their toxicity human fibroblasts cell lines. Results: Three active other tested gram-positive bacteria. However, no significant inhibitory activity (p < 0.05) detected Escherichia coli or Candida albicans . minimum concentration (MIC) values most identified method; all them exhibited within micromolar range. docking results showed that small size with nice binding mode to saFabI enzyme, forming important interactions key residues. Furthermore, best three demonstrated good safety profile as they did not show any fibroblast line. Conclusion Overall, newly discovered can act starting point in future development safe potent antibacterial agents. Keywords Enoyl saFabI, Antibacterial agents, Docking, Constraint, Virtual Tropical Journal Pharmaceutical
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