CoMFA of artemisinin derivatives: effect of location and size of lattice.
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.
Jung
M
M
Department of Chemistry, Yonsei University, 120-749, Seoul, South Korea. mkjung@alchemy.yonsei.ac.kr
Kim
H
H
D000962:Antimalarials / Q000737:chemistry*; D037621:Artemisinins; D003460:Crystallization; D008958:Models, Molecular; D012717:Sesquiterpenes / Q000737:chemistry*
D000962:Antimalarials; D037621:Artemisinins; D012717:Sesquiterpenes; C031327:artemisinin