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

Paul Tobechukwu Okoli; Vivian Chiadikaobi Nzute; Olanrewaju Ayodeji Durojaye; Ogechukwu Henrietta Chielo; Queensley Chinyere Ajibo; Solomon Imaga Udo; Sandra Munachiso Ezeh

doi:10.9734/afsj/2019/v7i329972

Research Article Open access CC BY 4.0

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

Paul Tobechukwu Okoli, Vivian Chiadikaobi Nzute, Olanrewaju Ayodeji Durojaye, Ogechukwu Henrietta Chielo, Queensley Chinyere Ajibo, Solomon Imaga Udo, Sandra Munachiso Ezeh

Asian Food Science Journal · pp. 1–7 · Published 9 Mar 2019

10.9734/afsj/2019/v7i329972

Abstract

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.

Falcarindiol polyacetylenes lipinski ghose pharmacokinetics

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Paul Tobechukwu Okoli, Vivian Chiadikaobi Nzute, Olanrewaju Ayodeji Durojaye, Ogechukwu Henrietta Chielo, Queensley Chinyere Ajibo, Solomon Imaga Udo, Sandra Munachiso Ezeh (2019). An In-silico Pharmacokinetics Study on Cis-Heptadeca-1,9-Diene-4,6-Diyne-3,8-Diol: A Nutraceutical Compound with Anticancer Properties. Asian Food Science Journal , 1–7. https://doi.org/10.9734/afsj/2019/v7i329972

Affiliations

Paul Tobechukwu Okoli — Department of Biochemistry, University of Nigeria, Nsukka, Enugu State, Nigeria.
Vivian Chiadikaobi Nzute — Department of Biochemistry, University of Nigeria, Nsukka, Enugu State, Nigeria.
Olanrewaju Ayodeji Durojaye — Department of Chemical Sciences, Coal City University, Emene, Enugu State, Nigeria.
Ogechukwu Henrietta Chielo — Department of Biochemistry, University of Nigeria, Nsukka, Enugu State, Nigeria.
Queensley Chinyere Ajibo — Department of Microbiology, University of Nigeria, Nsukka, Enugu State, Nigeria.
Solomon Imaga Udo — Department of Biochemistry, University of Nigeria, Nsukka, Enugu State, Nigeria.
Sandra Munachiso Ezeh — Department of Biochemistry, University of Nigeria, Nsukka, Enugu State, Nigeria.

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