title: Theoretical comparison between structural and dynamical features of Dolastatins 11 and 12 antineoplastic depsipeptides.
abstract: Molecular mechanics (MM) and dynamics (MD) calculations in vacuo and in water have been performed for the natural cyclodepsipeptides Dolastatins 11 and 12 isolated from the sea hare Dolabella auricularia. The analysis of the MD trajectories for the two systems can give useful insight on the backbone structural features, side-chain and peptide-water interactions as well as on the inter- and intra-molecular hydrogen bonds. A comparison between the selected and analysed lowest energy isomers shows the different conformational behaviour of the compounds. Finally, with the aim to ascertain a structure-activity relationship for the two peptides, the interactions of both Dolastatins with water, generic hydrophobic environment, magnesium and calcium ions have been investigated by means of the GRID program.
authors.affiliation: Dipartimento di Scienze Farmaco-Biologiche, Università degli Studi Magna Graecia di Catanzaro, Complesso Ninì Barbieri-88021, Roccelletta di Borgia Catanzaro, Italy.
authors.forename: S
authors.initials: S
authors.lastname: Alcaro
authors.forename: T
authors.initials: T
authors.lastname: Marino
authors.forename: F
authors.initials: F
authors.lastname: Ortuso
authors.forename: N
authors.initials: N
authors.lastname: Russo
mesh_terms: D047630:Depsipeptides; D006860:Hydrogen Bonding; D008962:Models, Theoretical; D008968:Molecular Conformation; D009842:Oligopeptides / Q000737:chemistry*; D010456:Peptides, Cyclic / Q000737:chemistry*; D014867:Water
chemical_list: D047630:Depsipeptides; D009842:Oligopeptides; D010456:Peptides, Cyclic; C422265:dolastatin 11; C115556:dolastatin 12; D014867:Water