Design, Molecular Docking Studies and ADMET p...

Design, Molecular Docking Studies and ADMET prediction of Indole Derivatives as Thioredoxin Inhibitor for Anticancer Activity

Author Name : Sushama Kailas Pawal, Shailaja B. Jadhav

ABSTRACT

 Benzylsulfonyl group derivatives are designed based on the bioactive indole chalcone and insilico study is performed against Thioredoxin system as anticancer target. All the designed compounds have shown better ADME properties in comparison with indole quinone which is standard thioredoxin inhibitor. According to the molecular docking studies, Compound C4, C5 shows better interaction with protein and can be predicted as most potent inhibitor. In this research, several indole chalcone containing Benzylsulfonyl group analogues are designed as an anticancer drugs utilizing pharmacophore studies, and are predicted for their drug-like properties, and ADMET factors.