Drug like potential of Daidzein using SwissADME prediction: In silico Approaches

Abstract

In the early stages of drug development, predicting the drug candidates' absorption, distribution, metabolism, and elimination (ADME) profiles prior to their synthesis may help in the selection of potential candidates. Since in-vivo ADME assessment is proven to be expensive, time-consuming, and involved animal studies, in-vitro ADME analysis is preferable since it is better, less expensive, and gives accurate data more rapidly. Daidzein, also known as 7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, is a nonsteroidal phytoestrogen that occurs naturally. The aim of the present study is to predict the in vitro ADME study of Daidzein using web tool called SwissADME. The 2D structure of Daidzein was drawn on chemdraw Ultra version 12. By taking into consideration the features of flexibility, lipophilicity, saturation, size, polarity, and solubility, the bioavailability radar revealed that the colored zone is the ideal physicochemical region for oral bioavailability. According to the location of the compounds in the WLOGP-versus-TPSA referential, the pharmacokinetic features were examined using the boiled egg model, which enables straightforward evaluation of passive gastrointestinal absorption and brain penetration. The white portion has a high likelihood of being absorbed passively by the gastrointestinal tract, whereas the yolk-colored yellow section has a high likelihood of penetrating the brain. The study concluded that Daidzein did not violate the recommended ranges for Lipinski’s rule of five, rotational bond count and TPSA. The compound also showed moderate lipophilicity and good water solubility. It did not act as a substrate for P-glycoprotein. Daidzein displayed a potential to inhibit CYP1A2, CYP2D6 and CYP3A4. Besides that, the compound exhibited no action against CYP2C19 and CYP2C9. It exhibited a uniform and good bioavailability score of 0.55 (55%) with high gastrointestinal (GI) absorption capabilities and the ability to permeate the blood-brain barrier. Additionally, Synthetic Accessibility score of daidzein revealed an easy step reaction of synthesis. As a result, the compound could be considered as a potential candidate for new drug discovery.