Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors

In recent years, there has been a growing interest in developing bacterial peptide deformylase (PDF) inhibitors as novel antibiotics. The purpose of the study is to generate a three-dimensional (3D) pharmacophore model by using diverse PDF inhibitors which is useful for designing of potential antibi...

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Bibliographic Details
Published in:Journal of molecular modeling 2012-02, Vol.18 (2), p.693-708
Main Authors: Ananthula, Ravi Shekar, Ravikumar, Muttineni, Mahmood, S. K., Kumar, M. N. S. Pavan
Format: Article
Language:English
Subjects:
Amidohydrolases - antagonists & inhibitors
Amidohydrolases - chemistry
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Computer Simulation
Enzyme Inhibitors - chemistry
Ligands
Models, Molecular
Molecular Medicine
Original Paper
Protein Binding
Staphylococcus - enzymology
Theoretical and Computational Chemistry
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Summary:In recent years, there has been a growing interest in developing bacterial peptide deformylase (PDF) inhibitors as novel antibiotics. The purpose of the study is to generate a three-dimensional (3D) pharmacophore model by using diverse PDF inhibitors which is useful for designing of potential antibiotics. Twenty one structurally diverse compounds were considered for the generation of quantitative pharmacophore model using HypoGen of Catalyst, further model was validated using 78 compounds. Pharmacophore model demonstrated the importance of two acceptors, one donor and one hydrophobic feature toward the biological activity. The inhibitors were also docked into the binding site of PDF to comprehend the structural insights of the active site. Combination of ligand and structure based methods were used to find the potential antibiotics. Figure Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors. A four-feature pharmacophore hypothesis was developed using PDF inhibitors. Molecules were also docked into the binding site of PDF to comprehend the structural insights of the active site. Based on these methods selective inhibitors of PDF were screened from database
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-011-1068-6