Design of new DNA-interactive agentsby molecular docking and QSPR approach

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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.
Lingua originaleEnglish
pagine (da-a)13-27
Numero di pagine15
RivistaArkivoc
Volume2010
Stato di pubblicazionePublished - 2010

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All Science Journal Classification (ASJC) codes

  • Organic Chemistry

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