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

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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.