Molecular docking studies on quinazoline antifolate derivatives as human thymidylate synthase inhibitors.

ABSTRACT: We have performed molecular docking on quinazoline antifolates complexed with human thymidylate synthase to gain insight into the structural preferences of these inhibitors. The study was conducted on a selected set of one hundred six compounds with variation in structure and activity. The structural analyses indicate that the coordinate bond interactions, the hydrogen bond interactions, the van der Waals interactions as well as the hydrophobic interactions between ligand and receptor are responsible simultaneously for the preference of inhibition and potency. In this study, fast flexible docking simulations were performed on quinazoline antifolates derivatives as human thymidylate synthase inhibitors. The results indicated that the quinazoline ring of the inhibitors forms hydrophobic cont

SUBMITTER: Srivastava V 

PROVIDER: S-EPMC2951674 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature