PMID- 20966878
OWN - NLM
STAT- MEDLINE
DCOM- 20110204
LR  - 20211020
IS  - 1420-3049 (Electronic)
IS  - 1420-3049 (Linking)
VI  - 15
IP  - 10
DP  - 2010 Oct 21
TI  - Chemometric studies on natural products as potential inhibitors of the NADH 
      oxidase from Trypanosoma cruzi using the VolSurf approach.
PG  - 7363-77
LID - 10.3390/molecules15107363 [doi]
AB  - Natural products have widespread biological activities, including inhibition of 
      mitochondrial enzyme systems. Some of these activities, for example cytotoxicity, 
      may be the result of alteration of cellular bioenergetics. Based on previous 
      computer-aided drug design (CADD) studies and considering reported data on 
      structure-activity relationships (SAR), an assumption regarding the mechanism of 
      action of natural products against parasitic infections involves the NADH-oxidase 
      inhibition. In this study, chemometric tools, such as: Principal Component 
      Analysis (PCA), Consensus PCA (CPCA), and partial least squares regression (PLS), 
      were applied to a set of forty natural compounds, acting as NADH-oxidase 
      inhibitors. The calculations were performed using the VolSurf+ program. The 
      formalisms employed generated good exploratory and predictive results. The 
      independent variables or descriptors having a hydrophobic profile were strongly 
      correlated to the biological data.
FAU - Scotti, Luciana
AU  - Scotti L
AD  - LTF, University Federal of Paraiba, Campus I, Joao Pessoa-PB, Brazil.
FAU - Ferreira, Elizabeth Igne
AU  - Ferreira EI
FAU - Silva, Marcelo Sobral da
AU  - Silva MS
FAU - Scotti, Marcus Tullius
AU  - Scotti MT
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20101021
PL  - Switzerland
TA  - Molecules
JT  - Molecules (Basel, Switzerland)
JID - 100964009
RN  - 0 (Biological Products)
RN  - 0 (Flavonoids)
RN  - 0 (Multienzyme Complexes)
RN  - 0 (Protozoan Proteins)
RN  - EC 1.6.- (NADH oxidase)
RN  - EC 1.6.- (NADH, NADPH Oxidoreductases)
SB  - IM
MH  - Animals
MH  - Biological Products/chemistry/therapeutic use
MH  - Chagas Disease/drug therapy
MH  - Flavonoids/chemistry/therapeutic use
MH  - Humans
MH  - Models, Molecular
MH  - Molecular Structure
MH  - Multienzyme Complexes/*antagonists & inhibitors
MH  - NADH, NADPH Oxidoreductases/*antagonists & inhibitors
MH  - Protozoan Proteins/*antagonists & inhibitors
MH  - Quantitative Structure-Activity Relationship
MH  - Trypanosoma cruzi/*enzymology
PMC - PMC6259467
EDAT- 2010/10/23 06:00
MHDA- 2011/02/05 06:00
PMCR- 2010/10/21
CRDT- 2010/10/23 06:00
PHST- 2010/09/16 00:00 [received]
PHST- 2010/10/05 00:00 [revised]
PHST- 2010/10/11 00:00 [accepted]
PHST- 2010/10/23 06:00 [entrez]
PHST- 2010/10/23 06:00 [pubmed]
PHST- 2011/02/05 06:00 [medline]
PHST- 2010/10/21 00:00 [pmc-release]
AID - molecules15107363 [pii]
AID - molecules-15-07363 [pii]
AID - 10.3390/molecules15107363 [doi]
PST - epublish
SO  - Molecules. 2010 Oct 21;15(10):7363-77. doi: 10.3390/molecules15107363.