An In-silico Pharmacokinetics Study on Cis-Heptadeca-1,9-Diene-4,6-Diyne-3,8-Diol: A Nutraceutical Compound with Anticancer Properties

The polyacetylenic compound cis-heptadeca-1,9-diene-4,6-diyne-3,8-diol with the trivial name of falcarindiol, has been shown through various studies to exhibit anticancer activities. The beneficial effects of polyacetylenes occur at nontoxic concentrations and thus represent pharmacologically useful properties indicating that polyacetylenes may be important nutraceuticals of vegetables. In the human diet, carrots are the major dietary source of falcarinol-type polyacetylenes, in particular falcarinol and falcarindiol. The prediction of physicochemical parameters relevant for drug likeness was performed by computational methods. The Lipinski, Ghose and Veber rules were applied to assess drug likeness and to predict whether the compound is likely to be a bioactive compound according to other important parameters such as molecular weight, LogP, number of hydrogen bond donors and hydrogen bond acceptors. The SwissADME tool used vector machine algorithm (SVM) with fastidiously cleaned large datasets of known inhibitors/non-inhibitors as well as substrates/non-substrates for its predictions. Results from the in silico pharmacokinetics study on falcarindiol showed that the compound exhibited drug likeness characteristics and as such can serve the purpose of an anticancer agent, being a nutaceutical and bioactive component of falcarindiol.