Study of relationship between the structure of dental materials and their cytotoxicity by semiempirical molecular-orbital method and designing of new cytotoxic materials against OSCC

新型异喹啉衍生物对人口腔鳞癌细胞毒作用的设计。我们以前曾报道过1，2，3，4-四氢异喹啉（TQ）的结构与其对口腔鳞状细胞癌的细胞毒性之间的关系。根据实验结果，我们设计了对口腔鳞癌细胞具有更高细胞毒活性的新型TQ衍生物。新化合物的分子设计采用Design Suite软件进行。由Design Suite假设，在2位取代的TQ衍生物的数量为3984。 三百三TQ衍生物与假定的对数P范围从2.0至2.3被选择，因为各种OSCC的细胞毒性化合物，我们以前报道的对数P接近2.2。 并从中筛选出了60个左右的TQ衍生物，认为这些化合物是可以合成的。新的有前途的化合物，搜索使用本分子轨道方法，随后确认的细胞毒性。

Designing of new isoquinoline derivatives bearing cytotoxicity for human oral squamous cell carcinoma(OSCC). We have previously reported the relationship between the structure of 1,2,3,4-tetrahydroisoquinolines (TQ) and their cytotoxicity for OSCC. According to the results, we carried out the designing of new TQ derivatives with higher cytotoxicity for OSCC cell lines. Molecular designing of new compounds were performed by Design Suite software. The number of TQ derivatives substituted at 2-position, assumed by Design Suite, amounted to 3984. Three hundred three TQ derivatives with the assumed Log P ranging from 2.0 to 2.3 were selected because various OSCC cytotoxic compounds which we previously reported have Log P nearly 2.2. And the compounds were selected approximately 60 TQ derivatives which are considered to be able to synthesize. New promising compounds are searched using the present molecular orbital method followed by the confirmation of the cytotoxicity.