02381nas a2200205 4500008004100000245010700041210006900148260001900217300001400236490000700250520170300257653002001960653001401980653003501994653001302029100003002042700003102072700003202103856004002135 2020 eng d00aComputational Evaluation of ADMET Properties and Bioactive Score of Compounds from Encephalartos ferox0 aComputational Evaluation of ADMET Properties and Bioactive Score cSeptember 2020 a1357-13620 v123 a

Background: Plant based products are recognised as sources of drugs for treatment of diseases. Objective: The study aimed at predicting the physicochemical, pharmacokinetics, drug-likeness and toxicity of the compounds identified from the methanolic Encephalartos ferox fruit extract. Methods: The physicochemical, pharmacokinetics properties and bioactive scores of the compounds were predicted using SwissADME and Molinspiration computational tools. Drug-likeness of the compounds was evaluated based on the Lipinski rule of five (Ro5). In silico mutagenicity, carcinogenicity and inhibition of human ether-a-go-go-related (hERG) gene were also investigated using PreADMET web tool. Results: The physicochemical properties showed the compounds, except 9-Octadecenoic acid, 1, 2, 3-propanetriyl ester to adhere to Ro5. The evaluation of their inhibitory effects profile in several cytochrome P450 isoforms indicate that all the compounds are not the inhibitors of CYP2C19 and CYP3A4 whereas some inhibited CYP1A2, CYP2C9 and CYP2D6. The drug-likeness evaluation employed Ro5 as a filter and all compounds complied with it except for 9-Octadecenoic acid, 1, 2, 3-propanetriyl ester. About 50% of the tested compound were found to be safe as they did not exhibit antimutagenic and carcinogenic effects. Moreover, the risk of inhibition of hERG gene revealed to be low to medium risk depending on the compound. Conclusion: The calculated physicochemical and pharmacokinetic properties suggest that most of the compounds are safe and have promising oral bioavailability.

10aBioactive score10aCompounds10aPharmacokinetic; Drug-likeness10aToxicity1 aMaliehe, Tsolanku, Sidney1 aTsilo, Phakamani, Hopewell1 aShandu, Jabulani, Siyabonga uhttps://www.phcogj.com/article/1253