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.
Lauria, A., Tutone, M., Almerico, A.M. (2010). Design of new DNA-interactive agents by molecular docking and QSPR approach. ARKIVOC, 2010(XI), 13-27.
Design of new DNA-interactive agents by molecular docking and QSPR approach
LAURIA, Antonino;TUTONE, Marco;ALMERICO, Anna Maria
2010-01-01
Abstract
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.
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