From Pharmacophore to Free Energy: A Multi Scale Approach to DJ 1 (PARK7) Inhibitor Identification
Amena Khatun Manica, Ejoke Akatugba, Kesiena Loveth Eguono, Fisayo Wasilat Adeyemo, Precious-Esther Ogechi Efuneshi, Pruthvirajsinh Rajendrasinh Solanki, Dhruvilkumar Narendrakumar Patel, Bernard Opeyemi Adedeji, Abraham Olayeri, Adeyemi Ogunbowale, Joshua Temitope Adekeye & Idris Oladimeji Junaid · International Journal of Biochemistry Research & Review · 2025
DJ-1 (PARK7), a multifunctional protein implicated in both neurodegeneration and oncogenesis, remains an underexploited therapeutic target due to limitations in the structural and dynamic interrogation of its ligand-binding landscape. In this study, we employed an integrated comp...