PMID- 23194465
OWN - NLM
STAT- MEDLINE
DCOM- 20130619
LR  - 20211021
IS  - 1029-046X (Electronic)
IS  - 1026-776X (Linking)
VI  - 24
IP  - 2
DP  - 2013
TI  - Triple-layered QSAR studies on substituted 1,2,4-trioxanes as potential 
      antimalarial agents: superiority of the quantitative pharmacophore-based 
      alignment over common substructure-based alignment.
PG  - 119-34
LID - 10.1080/1062936X.2012.742136 [doi]
AB  - This study reports the utilization of three approaches - pharmacophore, 
      CoMFA/CoMSIA and HQSAR studies - to identify the essential structural 
      requirements in 3D chemical space for the modulation of the antimalarial activity 
      of substituted 1,2,4-trioxanes. The superiority of quantitative 
      pharmacophore-based alignment (QuantitativePBA) over global minima energy 
      conformer-based alignment (GMCBA) has been reported in CoMFA and CoMSIA studies. 
      The developed models showed good statistical significance in internal validation 
      (q(2), group cross-validation and bootstrapping) and performed very well in 
      predicting the antimalarial activity of test set compounds. Structural features 
      in terms of their steric, electrostatic and hydrophobic interactions in 3D space 
      have been found to be important for the antimalarial activity of substituted 
      1,2,4-trioxanes. Further, the HQSAR studies based on the same training and test 
      set acted as an additional tool to find the sub-structural fingerprints of 
      substituted 1,2,4-trioxanes for their antimalarial activity. Together, these 
      studies may facilitate the design and discovery of new substituted 
      1,2,4-trioxanes with potent antimalarial activity.
FAU - Gupta, A K
AU  - Gupta AK
AD  - Medicinal and Process Chemistry Division, C.S.I.R. - Central Drug Research 
      Institute, Lucknow, India.
FAU - Saxena, A K
AU  - Saxena AK
LA  - eng
GR  - U01 AI069497/AI/NIAID NIH HHS/United States
PT  - Evaluation Study
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20121130
PL  - England
TA  - SAR QSAR Environ Res
JT  - SAR and QSAR in environmental research
JID - 9440156
RN  - 0 (1,2,4-trioxane)
RN  - 0 (Antimalarials)
RN  - 0 (Heterocyclic Compounds)
SB  - IM
MH  - Antimalarials/*chemistry/*pharmacology
MH  - Chemistry, Pharmaceutical/*methods
MH  - Heterocyclic Compounds/*chemistry/*pharmacology
MH  - Models, Statistical
MH  - *Quantitative Structure-Activity Relationship
EDAT- 2012/12/01 06:00
MHDA- 2013/06/20 06:00
CRDT- 2012/12/01 06:00
PHST- 2012/12/01 06:00 [entrez]
PHST- 2012/12/01 06:00 [pubmed]
PHST- 2013/06/20 06:00 [medline]
AID - 10.1080/1062936X.2012.742136 [doi]
PST - ppublish
SO  - SAR QSAR Environ Res. 2013;24(2):119-34. doi: 10.1080/1062936X.2012.742136. Epub 
      2012 Nov 30.