TY - JOUR
T1 - Design of new DNA-interactive agentsby molecular docking and QSPR approach
AU - Lauria, Antonino
AU - Tutone, Marco
AU - Almerico, Anna Maria
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
KW - DNA-interactive agents
KW - QSPR
KW - molecular docking
KW - DNA-interactive agents
KW - QSPR
KW - molecular docking
UR - http://hdl.handle.net/10447/51313
UR - http://www.arkat-usa.org/get-file/35866/
M3 - Article
VL - 2010
SP - 13
EP - 27
JO - Arkivoc
JF - Arkivoc
SN - 1551-7004
ER -