Discovery of mTOR Receptor Modulators Targeting Breast Cancer by Hybrid of Virtual Screening and Molecular Docking Approach

This research paper presents a comprehensive approach integrating virtual screening and molecular docking to identify potential therapeutic candidates. Pharmacophore-based virtual screening was employed to assess the structural similarities of compounds to a reference molecule, revealing promising candidates with high similarity scores. Subsequently, molecular docking studies were conducted to predict the binding affinities of these compounds to the target receptor, 4DRH. CHEMBL3775006 emerged as a lead candidate, demonstrating both structural resemblance and strong binding affinity to the target protein. ADME studies highlighted its pharmacokinetic properties, while toxicity prediction studies provided insights into potential adverse effects. Overall, this study underscores the utility of virtual screening and molecular docking in identifying novel drug candidates with therapeutic potential.