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CoMFA of artemisinin derivatives: effect of location and size of lattice
- Source :
- Bioorganicmedicinal chemistry letters. 11(15)
- Publication Year :
- 2001
-
Abstract
- A CoMFA study of artemisinin derivatives with changes of the location and the number of lattice points was performed. The location of probe atoms in a large lattice has practically no effect on the cross-validated r 2 value (r 2 cv ). The selection of only 18 probe atoms around the peroxide bond, considering the action mechanism of artemisinin, provided a less time-demanding and more reliable CoMFA model, which forecasts better than the large lattice model despite the lower r 2 cv value. Only 1 A displacement of the small lattice caused a reduction of cross-validated r 2 value of more than 50%, which indicates the lattice location played an important role in this small lattice model.
- Subjects :
- Models, Molecular
Molecular model
Chemistry
Organic Chemistry
Clinical Biochemistry
Lattice (group)
Pharmaceutical Science
Biochemistry
Molecular physics
Artemisinins
Antimalarials
Computational chemistry
Drug Discovery
medicine
Molecular Medicine
Artemisinin
Crystallization
Molecular Biology
Sesquiterpenes
Electrostatic model
medicine.drug
Subjects
Details
- ISSN :
- 0960894X
- Volume :
- 11
- Issue :
- 15
- Database :
- OpenAIRE
- Journal :
- Bioorganicmedicinal chemistry letters
- Accession number :
- edsair.doi.dedup.....80bb2203b27bfc99f832c42347083759