Pharmacokinetic screening to Estimate the drug likeliness characteristics of selected Herbal Anticancer Drugs

Abstract

The pharmacokinetic parameters of a drug plays a very essential role in determining the therapeutic success of an experimental compound, so it is one of the aspects of drug discovery which are essential to be determined in the early phases. The pharmacokinetic studies further help the drug discovery team to optimize their in vivo pharmacokinetic and drug safety bioassays.Low solubility, low absorbency, and chemical instability can seriously affect bioassay results. Today a lot of computational software are available which use their algorithms to calculate the pharmacokinetic parameters of the selected compounds and hence may help the drug discovery team to move in a direction where the chances of getting a good clinical candidate are higher. This paper presents the screening of nine selected herbal anticancer agents (Catechin, Cinnamaldehyde, Epicatechin, Eugenol, Oxyresveratrol, Quercetin, Crocin, Kaempferol, and Emodin) based upon their pharmacokinetic properties with the help of Discovery Studio 2.5. The main parameters which are estimated under this pharmacokinetic ADMET (absorption, distribution, metabolism, excretion and toxicity) study are aqueous solubility, human intestinal absorption, plasma protein binding (PPB), blood-brain-barrier (BBB) penetration, cytochrome P4502D6 inhibition and hepatotoxicity levels. Four compounds (Cinnamaldehyde, Eugenol, Crocin and Oxyresveratrol) were found to possess the required pharmacokinetic properties and are suitable for further anticancer in vivo and in vitro analysis.