3D QSAR Studies on Cytotoxicity of Ent-Kauranoids against K562 Cells by CoMFA

Abstract

AIM: To establish the CoMFA models of the ent-kauranoids and give the theoretical basis to guide the design of the new drug. METHODS and RESULTS: The advanced 3D-QSAR method CoMFA ( comparative molecular field analysis) was used to study the ent-kauranoids on cytotoxicity in vitro agsinst k562 cells and leaded to one CoMFA models of these data. The Crossvalidated coefficient q2of one model reached 0.561, the non-crossvalidated coefficient r2was up to 0.999, standard deviation was 0.029. CONCLUSION: In the series of ent-kauranoids the CoMFA models reveal the relationship between their bioactivities and structures, these results are helpful to the further design work to find new natural drugs and lead compound with higher bioactivity.