TY - JOUR T1 - Quantitative Structure–Cytotoxicity Relationship of Chalcones JF - Anticancer Research JO - Anticancer Res SP - 1091 LP - 1098 VL - 37 IS - 3 AU - HIROSHI SAKAGAMI AU - YOSHIKO MASUDA AU - MINEKO TOMOMURA AU - SATOSHI YOKOSE AU - YOSHIHIRO UESAWA AU - NARUHIKO IKEZOE AU - DAIKI ASAHARA AU - KOICHI TAKAO AU - TAISEI KANAMOTO AU - SHIGEMI TERAKUBO AU - HAJIME KAGAYA AU - HIDEKI NAKASHIMA AU - YOSHIAKI SUGITA Y1 - 2017/03/01 UR - http://ar.iiarjournals.org/content/37/3/1091.abstract N2 - Background: Fifteen chalcones were subjected to quantitative structure–activity relationship (QSAR) analysis based on their cytotoxicity and tumor specificity, in order to find their new biological activities. Materials and Methods: Cytotoxicity against four human oral squamous cell carcinoma cell lines and three oral mesenchymal cells was determined by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method. Tumor specificity (TS) was evaluated by the ratio of the mean 50% cytotoxic concentration (CC50) against normal cells to that against tumor cell lines. Potency-selectivity expression (PSE) value was calculated by dividing TS by CC50 against tumor cells. Apoptosis markers were detected by western blot analysis. Physicochemical, structural and quantum-chemical parameters were calculated based on the conformations optimized by force-field minimization. Results: Among 15 chalcone derivatives, (2E)-1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one had the highest TS and PSE values, comparable with those of doxorubicin and methotrexate, respectively. This compound also stimulated the cleavage of poly(ADP-ribose) polymerase and caspase-3. Chalone TS values were correlated with molecular shape and polarization rather than the types of substituted groups. None of the compounds had any anti-HIV activity. Conclusion: Chemical modification of the lead compound may be a potential choice for designing new types of anticancer drugs. ER -