title: Docking and molecular dynamics studies of peptide inhibitors of ornithine decarboxylase: a rate-limiting enzyme for the metabolism of Fusarium solani.
abstract: Fusarium solani causes a wide variety of diseases in plants. Polyamine biosynthesis is responsible for the growth and pathogenicity of the fungus. The initial step of this pathway involves the decarboxylation of ornithine to putrescine, and is catalyzed by the enzyme ornithine decarboxylase (ODC). Inhibiting this process may be a promising approach for the management of fungal disease in various crops. Therefore, there is a need to develop inhibitors of ODC that have higher binding capacity than ornithine. Fifteen peptides were designed and modeled based on physicochemical properties of residues in the active site of ODC. The peptide GLIWGNGPF showed the highest dock score. It is assumed that the de novo design of peptides could be a potential approach to inhibit polyamine biosynthesis. Molecular dynamics studies make an important contribution to understanding the effect of the binding of peptides and the stability of an ODC-peptide complex system. An animated Interactive 3D Complement (I3DC) is available in Proteopedia at http://proteopedia.org/w/Journal:JBSD:8 .
authors.affiliation: Biotechnology Division, Central Institute of Medicinal and Aromatic Plants-Council of Scientific and Industrial Research, Post Office CIMAP, Lucknow 226015, India.
authors.lastname: Sanchita
authors.forename: Rashi
authors.initials: R
authors.lastname: Chauhan
authors.forename: Garima
authors.initials: G
authors.lastname: Soni
authors.forename: Babu
authors.initials: B
authors.lastname: Sudhamalla
authors.forename: Ashok
authors.initials: A
authors.lastname: Sharma
mesh_terms: D000595:Amino Acid Sequence; D020134:Catalytic Domain; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D005670:Fusarium / Q000201:enzymology; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D009955:Ornithine Decarboxylase / Q000737:chemistry*; D065108:Ornithine Decarboxylase Inhibitors; D010455:Peptides / Q000737:chemistry* / Q000494:pharmacology; D056510:Position-Specific Scoring Matrices; D011485:Protein Binding; D011487:Protein Conformation; D054730:Protein Interaction Domains and Motifs; D015203:Reproducibility of Results; D016415:Sequence Alignment
chemical_list: D004791:Enzyme Inhibitors; D065108:Ornithine Decarboxylase Inhibitors; D010455:Peptides; D009955:Ornithine Decarboxylase