title: Automated molecular library generation of proteic fragments by virtual proteolysis for molecular modelling studies.
abstract: This paper presents a computer aided design method useful for simulation of a set of proteolytic cleavages upon target proteins obtained from the Brookhaven Data Bank. The method was developed by using algorithms that are able to interface themselves with other software environments, in order to assist computer analyses in the molecular modelling field, and allowing the generation of molecular libraries containing protein fragments produced by simulated proteolysis. These libraries include structures that differ for several amino acid deletions upon specified regions of the primary sequence. Target residues chosen for the simulation are compatible with enzymatic proteolysis methods used in conventional laboratory procedures. Furthermore, algorithms were able to identify a set of chemical-physical properties of the starting proteins, leading the simulation to find out the most suitable residues for proteolysis. The goal of these strategies is to generate fragments that are leaded to maintain the native-like condition of starting molecules, avoiding loss of conformational characteristics of the original tertiary structure. Proteins chosen for generating proteolytic libraries were represented by naphthalene 1,2 dioxygenase and Rigidoporus lignosus laccase.
authors.affiliation: Chemistry Department of the University, Viale Doria 6, 95127 Catania, Italy. vlibrando@unict.it
authors.forename: Vito
authors.initials: V
authors.lastname: Librando
authors.forename: Danilo
authors.initials: D
authors.lastname: Gullotto
authors.forename: Zelica
authors.initials: Z
authors.lastname: Minniti
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D017076:Computer-Aided Design; D049308:Dioxygenases; D042845:Laccase / Q000737:chemistry; D008958:Models, Molecular; D009097:Multienzyme Complexes / Q000737:chemistry; D010105:Oxygenases / Q000737:chemistry; D010446:Peptide Fragments / Q000737:chemistry*; D010447:Peptide Hydrolases; D019151:Peptide Library; D011487:Protein Conformation; D017510:Protein Folding; D014584:User-Computer Interface
chemical_list: D009097:Multienzyme Complexes; D010446:Peptide Fragments; D019151:Peptide Library; D042845:Laccase; D010105:Oxygenases; D049308:Dioxygenases; C038703:naphthalene dioxygenase; D010447:Peptide Hydrolases