Targeting the Autophagy Specific Lipid Kinase VPS34 for Cancer Treatment: An Integrative Repurposing Strategy

摘要: The impact of autophagy on cancer treatment and its corresponding responsiveness has galvanized the scientific community to develop novel inhibitors for treatment. Importantly, discovery that targets early phase was identified as a beneficial choice. Despite number research in recent years, screening DrugBank repository (9591 molecules) Vacuolar protein sorting 34 (VPS34) not been reported earlier. Therefore, present study designed identify potential VPS34 antagonists using integrated pharmacophore strategies. Primarily, an energy-based receptor cavity-based analysis yielded five (DHRRR) seven featured (AADDHRR) hypotheses respectively, which were utilized database process. glide score, binding free energy, pharmacokinetics pharmacodynamics properties examined narrow down screened compounds. This hit molecule, DB03916 exhibited better docking higher affinity drug-like contrast reference compound suffers from toxicity property. result validated 50 ns molecular dynamics simulation study. Overall, we conclude molecule is believed serve prospective antagonist against