In silico ADME/T Prediction of Steroidal Chalcone derivatives using Swiss ADME and OSIRIS explorer

Abstract

Cancer is the most devastating and widespread disease all over the globe. To overcome drug resistance, new drugs need to be developed that are target specific. Previously designed ten steroidal chalcone derivatives were assessed for their pharmacokinetic profile and toxicity. The present study describes the evaluation of these derivatives for their ADME profile and toxicity using Swiss ADME and OSIRIS web tools. Structures of designed steroidal chalcone derivatives and progesterone (standard) were converted into canonical SMILES format by using Swiss ADME web tool. These structures were submitted to the Swiss ADME web tool that provided physicochemical and pharmacokinetic properties of the compounds. The OSIRIS web server was mainly used for predicting toxicity properties of all derivatives. OSIRIS results on toxicity showed that all compounds were slightly toxic. Based on Swiss ADME analysis, compounds 4, 9 and 10 have an acceptable bioavailability and comply with Lipinski's rule of five. By evaluating their drug score and ADMET properties, it was concluded that compounds 4, 9 and 10 could potentially have favourable characteristics of oral drugs, and further research could be carried out to evaluate them as anticancer agents by performing in-vitro and in-vivo cytotoxic studies.