Abstract
Background: Bioavailability is a major area of concern in drug development. It has been shown that poor oral bioavailability of molecules reduces the chances of converting a suitable lead into drug candidate.
Objective: As part of our efforts to increase the likeliness of anticancer natural products reaching drug development phase, a study was designed which judges the oral absorption of these chemical molecules.
Methods: A set of ~5000 compounds derived from three anticancer databases has been examined for their oral bioavailability. We have analyzed three critical factors: Lipophilicity, aqueous solubility and permeability of the molecule using twelve rules and descriptors, with the aim of exploring the oral absorption quotient of anticancer phytochemicals.
Results: Our results showed that for three-fourth of the studied compounds, the computed parameters fall within the accepted range. In addition, the three anticancer libraries have maximum number of molecules which are lipophilic and cell permeable. However, molecules showing aqueous solubility were present only in NPACT and CancerHSP.
Conclusion: We hope that the screened naturally occurring plant-based anticancer molecules will facilitate selection of lead that are orally bioavailable and thereby will help in reducing time and effort involved in anticancer drug development.
Keywords: Anticancer, phytomolecule, database, oral bioavailability, drug likeliness, lipophilicity.
Graphical Abstract
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