title: Selective mapping of chemical space for Pseudomonas aeruginosa deacetylase LpxC inhibitory potential.
abstract: UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase enzyme of Pseudomonas aeruginosa is an interesting target for development of anti-infective drugs against this gram-negative bacterium. Many segregated studies analyzing the P. aeruginosa UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase and its inhibitors have been reported in the recent past. In the present study, an attempt has been made to integrate this knowledge for the development of an effective multilayer screening approach. Eventually, an extensive chemical space was screened to filter out three potential P. aeruginosa UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase inhibitors.
authors: Centre of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S Nagar, Punjab 160 062, India.
authors: Rameshwar U
authors: RU
authors: Kadam
authors: Divita
authors: D
authors: Garg
authors: Nilanjan
authors: N
authors: Roy
mesh_terms: D000581:Amidohydrolases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D004353:Drug Evaluation, Preclinical; D004583:Electrons; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D015394:Molecular Structure; D011550:Pseudomonas aeruginosa / Q000187:drug effects* / Q000201:enzymology*; D021281:Quantitative Structure-Activity Relationship; D013499:Surface Properties
chemical_list: D004791:Enzyme Inhibitors; D000581:Amidohydrolases; C514484:LpxC deacetylase, Pseudomonas