4.2. Drug-Likeness Prediction Using ADMETlab2.0

All compounds acquired from various databases must pass a drug likeness test in order to conduct docking experiments. The prediction of drug likeness properties for all compounds was carried out using ADMETlab2.0 [40]. ADMETlab2.0 is a quick, accurate, and easy to use program for the prediction of Absorption, Distribution, Metabolism, Excretion, and Toxicophoric (ADMET) properties. In addition to ADMET properties, this program evaluates many pharmaceutical properties of compounds, like mutagenicity, carcinogenicity, and physiochemical properties of the compounds. This program evaluates the compounds based on different rules of pharmaceutical companies, like Lipinski’s rule [74], which states that the molecular weight of compounds for drug should be <500 Da. The H bond donor should be less than <5, the H bond acceptor should be <10, the number of rotatable bonds should be less than <5, and the log p value should be <5. For a compound to pass the carcinogenic and mutagenic property of drug likeness test, the probability value for this compound should be <0.5. Compounds with the greatest number of drug-like properties within the standard value range were chosen for further docking studies. The pkCSM server was used to forecast the liver toxicity of phytochemicals [75].