Compute against Cancer

More laboratory research, clinical trials, and computer programs would bring us closer to winning the battle against diseases like prostate cancer, but since cancer is increasing in this modern, restless, and hurried society, man also needs to reevaluate and alter his lifestyle. These changes may be small and may even be cheap, but could create an immense difference in the quality of life. 

Vitamin K2 (menaquinone) represents a series of compounds in which the phytyl side chain of phytonadione has been replaced by a side chain built up of 1-14 isoprenyl units. It has been reported that vitamin K2 with four isoprenyl units (4) induced the monocytic differentiation of human myeloid leukemia cell lines [58], or apoptosis in isolated osteoclast [59] and human ovary cancer cells [60]. We have recently found that vitamin K2 derivatives (1-3) induced some tumor-specific cytotoxicity and non-apoptotic cell death in oral carcinoma [61]. As an extension of the search for tumor-specific substances targeted against human oral squamous, hepatocellular carcinoma, and promyelocytic leukemia cell lines, we investigated the QSAR of seven vitamin K2 derivatives (1-7) (Fig. 18), by conventional and recent techniques of computation chemistry, such as the concept of absolute hardness [ 16-18]. 

Computer programs dedicated to QSAR analyses or with a QSAR component have also been used to assist in the development of suitable QSARs for various applications. Using one such package, Samuel et al. were able to generate comparative molecular field analysis (CoMFA) models to predict the cytotoxicity of a series of dibenzyltin(IV) derivatives against two human cancer cell lines, MCF-7, a mammary carcinoma, and WiDr, a colon carcinoma. 

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