PMID- 19327872
OWN - NLM
STAT- MEDLINE
DCOM- 20091014
LR  - 20090720
IS  - 1768-3254 (Electronic)
IS  - 0223-5234 (Linking)
VI  - 44
IP  - 9
DP  - 2009 Sep
TI  - Multivariate QSAR study of 4,5-dihydroxypyrimidine carboxamides as HIV-1 
      integrase inhibitors.
PG  - 3577-83
LID - 10.1016/j.ejmech.2009.03.001 [doi]
AB  - A multivariate QSAR study of thirty-three 4,5-dihydroxypyrimidine carboxamides as 
      HIV-1 integrase (HIV-1 IN) inhibitors was performed employing Ordered Predictors 
      Selection (OPS) algorithm and PLS regression for variable selection and model 
      construction, respectively. Four descriptors were chosen and a reasonable model 
      (n=30; R(2)=0.68; SEC=0.57; PRESS(cal)=8.72; F((2,27))=28.97; Q(2)(LOO)=0.58; 
      SEV=0.62; PRESS(val)=11.62; R(2)(pred)=0.87; SEP=0.29; ARE(pred)=4.37%; k=0.99; 
      k'=1.01; |r(2)(0)-r(2)(0)'|=-0.18) was built with two latent variables (59.54% of 
      the information). Leave-N-out (LNO) and Y-randomization methods confirmed the 
      model robustness. The descriptors indicated that the HIV-1 IN inhibition depends 
      on the electronic distribution of the investigated compounds. The interpretation 
      of the model is related to the most accepted mechanism of action.
FAU - de Melo, Eduardo Borges
AU  - de Melo EB
AD  - Centro de Ciencias Medicas e Farmaceuticas, Universidade Estadual do Oeste do 
      Parana, Rua Universitaria 2069, 85819-110 Cascavel, PR, Brazil. 
      ebmelo@unioeste.br
FAU - Ferreira, Marcia Miguel Castro
AU  - Ferreira MM
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20090309
PL  - France
TA  - Eur J Med Chem
JT  - European journal of medicinal chemistry
JID - 0420510
RN  - 0 (HIV Integrase Inhibitors)
RN  - 0 (Pyrimidines)
RN  - EC 2.7.7.- (HIV Integrase)
SB  - IM
MH  - HIV Integrase/chemistry/*metabolism
MH  - HIV Integrase Inhibitors/*chemistry/*pharmacology
MH  - HIV-1/*enzymology
MH  - Models, Molecular
MH  - Multivariate Analysis
MH  - Pyrimidines/*chemistry/*pharmacology
MH  - Quantitative Structure-Activity Relationship
EDAT- 2009/03/31 09:00
MHDA- 2009/10/15 06:00
CRDT- 2009/03/31 09:00
PHST- 2009/01/23 00:00 [received]
PHST- 2009/03/02 00:00 [accepted]
PHST- 2009/03/31 09:00 [entrez]
PHST- 2009/03/31 09:00 [pubmed]
PHST- 2009/10/15 06:00 [medline]
AID - S0223-5234(09)00119-6 [pii]
AID - 10.1016/j.ejmech.2009.03.001 [doi]
PST - ppublish
SO  - Eur J Med Chem. 2009 Sep;44(9):3577-83. doi: 10.1016/j.ejmech.2009.03.001. Epub 
      2009 Mar 9.