6533b81ffe1ef96bd1277b10
RESEARCH PRODUCT
Design of new DNA-interactive agents by molecular docking and QSPR approach
Anna Maria AlmericoMarco TutoneAntonino Lauriasubject
Antitumor activitylcsh:QD241-441Quantitative structure–activity relationshipchemistry.chemical_compoundlcsh:Organic chemistryChemistryOrganic ChemistryDNA-interactive agents molecular docking QSPRComputational biologyVariable lengthCombinatorial chemistrySettore CHIM/08 - Chimica FarmaceuticaDNAdescription
The design of new series of pyrrolo-pyrimidine derivatives, further annelated with a third heterocycle of different size, which also present several chain shape moieties of variable length and with different physico-chemical character, is reported. In this contribution we showed that the combination of docking-based and QSPR-based methods could lead to good models for ligand-DNA interaction prediction. By means of these computational approaches on 360 proposed inhibitors, we were able to select the most promising candidates as DNA-interactive drugs potentially endowed with antitumor activity.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-09-06 |