Ontology highlight
ABSTRACT:
SUBMITTER: Srivastava V
PROVIDER: S-EPMC2639668 | biostudies-literature | 2008
REPOSITORIES: biostudies-literature
Srivastava Vivek V Kumar Ashutosh A Mishra Bhartendu Nath BN Siddiqi Mohammad Imran MI
Bioinformation 20081206 4
Molecular docking is routinely used for understanding drug-receptor interaction in modern drug design. Here, we describe the docking of 2, 4-diamino-5-methyl-5-deazapteridine (DMDP) derivatives as inhibitors to human dihydrofolate reductase (DHFR). We docked 78 DMDP derivates collected from literature to DHFR and studied their specific interactions with DHFR. A new shape-based method, LigandFit, was used for docking DMDP derivatives into DHFR active sites. The result indicates that the molecular ...[more]