IN SILICO PHARMACOKINETIC PROPERTIES OF SMALL MOLECULES FROM VERNONIA AMYGDALINA

Etti Imaobong Christopher* and Uweh Esther and Ibrahim Malami

ABSTRACT

Vernonia amygdalina is a woody shrub, belonging to the family of Asteraceae. It has been used traditionally in the treatment of diabetes, microbial infestation, and malaria. The study was aimed at investigating the pharmacokinetic properties of small molecules from the plant using in silico approach. 3D structures of phytoconstituents from Vernonia amygdalina was retrieved from Pubchem database and Qikprop module of the Schrodinger studio was utilized to probe molecular descriptors that predict the pharmacokinetic properties and drug-likeness of these molecules in comparison to 95% of orally available drugs following their preparation with ligprep. These descriptors include; molecular weight (MW), total solvent accessible surface area (SASA), donor hydrogen bond, acceptable hydrogen bond, predicted octanol/water partition coefficient, predicted aqueous solubility, predicted apparent caco-2 cell permeability, predicted binding to human serum albumin, predicted brain/blood partition coefficient, number of likely metabolic reactions, percentage human oral absorption, Van der Waals surface area of polar nitrogen and oxygen atoms, the Lipinski‘s rule of five. The fraction unbound in plasma was also predicted using Watanabe model. From the results, all the compounds from V. amygdalina showed good aqueous solubility, good predicted human oral absorption, good predicted permeability. 87% of all the ligands studied had full compliance to the rule of five except paclitaxel, leutolin-7-glycoside and Irinotecan. 91.3% had their solvent accessible surface area within the stipulated range except paclitaxel and 5 fluorouracil. Their blood brain barrier prediction was within the range set for orally available drugs except Leutolin-7-glucorunide and Leutolin-7-glycoside. Using the Watanabe model, most of the compounds had high fraction predicted to be unbound in plasma protein. With the observed admirable predicted pharmacokinetic profile, it is promising that compounds from Vernonia amygdalina can be developed into therapeutic agents in the future to combat any suspected disease with which they are proven useful.

Keywords: Pharmacokinetics, in Silico, Vernonia amygdalina, Schrodinger Suites.