Conformational behavior of antineoplastic peptides dolastatin 10 and dolastatin 15 from Monte Carlo and molecular dynamics simulations

摘要

In this work, we report the results of a combined Monte Carlo (MC) and molecular dynamics (MD) approach applied to the conformational study of natural potent mitosis inhibitor Dolastatin 15. A GRID and CLogP analysis has been performed with the aim to provide some hints to the interpretation of the different behavior of Dolastatin 15 and Dolastatin 10, which has been examined in a former study. (c) 2006 Wiley Periodicals, Inc.