title: Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors.
abstract: 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.
authors.affiliation: BioCampus, GVKBIO S-1, Phase-1, Technocrats Industrial Estate, Balanagar, Hyderabad, Andhra Pradesh 500037, India. a.ravishekar@gmail.com
authors.forename: Ravi Shekar
authors.initials: RS
authors.lastname: Ananthula
authors.forename: Muttineni
authors.initials: M
authors.lastname: Ravikumar
authors.forename: S K
authors.initials: SK
authors.lastname: Mahmood
authors.forename: M N S Pavan
authors.initials: MN
authors.lastname: Kumar
mesh_terms: D000581:Amidohydrolases / Q000037:antagonists & inhibitors* / Q000737:chemistry; D003198:Computer Simulation; D004791:Enzyme Inhibitors / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D013210:Staphylococcus / Q000201:enzymology
chemical_list: D004791:Enzyme Inhibitors; D008024:Ligands; D000581:Amidohydrolases; C084507:peptide deformylase