ArticleBioinformation2008
Molecular docking studies on DMDP derivatives as human DHFR inhibitors.
Article in Bioinformation, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- In Vitro and In Silico Analysis of the Anticancer Effects of Eurycomanone and Eurycomalactone fromPlants (Basel, Switzerland) · 2023Article
- A QSAR model of Olanzapine derivatives as potential inhibitors for 5-HT2A Receptor.Bioinformation · 2017Article
- 2,4-Diamino-5-(2'-arylpropargyl)pyrimidine derivatives as new nonclassical antifolates for human dihydrofolate reductase inhibition.Journal of molecular graphics & modelling · 2011Article
- Molecular docking studies on quinazoline antifolate derivatives as human thymidylate synthase inhibitors.Bioinformation · 2010Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 docking approach is reliable and produces a good correlation coefficient (r² = 0.499) for the 73 compounds between docking score and IC(50) values (Inhibitory Activity). The chloro substituted naphthyl ring of compound 63 makes significant hydrophobic contact with Leu 22, Phe 31 and Pro 61 of the DHFR active site leading to enhanced inhibition of the enzyme. The docked complexes provide better insights to design more potent DHFR inhibitors prior to their synthesis.
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