The 3D-QSAR study of antitumor arylsulfonylimidazolidinone derivatives by CoMFA and CoMSIA.
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies for a series of arylsulfonylimidazolidinone derivatives having antitumor activity were conducted using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The in vitro cytotoxicity against human lung carcinoma (A549) exhibited a strong correlation with steric and electrostatic factors of the molecules. Four different types of models have been built using CoMFA and CoMSIA method with AM1 charge or Gasteiger-Huckel charge. By comparison of the statistical results of these models, model I obtained by CoMFA study with AM1 showed the best predictability of the antitumor activities based on the cross-validated value (0.642), conventional r2 (0.981), standard error of estimate (0.106) and PRESS value (0.170).
Choo
Hea-Young Park
HY
School of Pharmacy, Ewha Womans University, Seoul 120-750, South Korea. hypark@mm.ewha.ac.kr
Choi
Suyoung
S
Jung
Sang-Hun
SH
Koh
Hun Yeong
HY
Pae
Ae Nim
AN
D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000633:toxicity*; D045744:Cell Line, Tumor; D006801:Humans; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000633:toxicity*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity; D013453:Sulfonylurea Compounds / Q000138:chemical synthesis / Q000737:chemistry* / Q000633:toxicity*
D000970:Antineoplastic Agents; D007093:Imidazoles; D013453:Sulfonylurea Compounds