‘Molecular Docking’
AI-Driven Molecular Design and Docking of Ferroptosis Inhibitors for Parkinson’s Disease
This study combines AI-driven molecular design with computational docking validation to identify novel ferroptosis inhibitors for Parkinson's disease treatment.
Posted by buchanle on Monday, June 1st, 2026 in May 2026, Drug Discovery, Ferroptosis, Machine learning, Molecular Docking, Parkinson’s disease
Computational Simulations of Bispecific Aptamers Targeting CD16+ Natural Killer Cells and PD-L1+ Cancer Cells
A computational study exploring the design of bispecific aptamers to enhance NK cell-mediated cancer therapy through targeted receptor interactions.
Posted by buchanle on Friday, June 20th, 2025 in May 2025, Aptamer, CAR T-cell Therapy, Molecular Docking, NK Cells
Analyzing the Effects of Mutations on the Binding Abilities of Drugs in Multidrug-Resistant Tuberculosis (MDR-TB) Using Computational Simulations
Using AlphaFold protein structure construction and HADDOCK ligand docking, I identified two novel drug resistance mutations in MDR-TB.
Posted by buchanle on Friday, June 20th, 2025 in May 2025, Drug Resistance, MDR-TB, Molecular Docking, Protein Folding
Computation simulations of IL-13Rα2 receptor+ CAR T-cell targeting high-grade glioma
This work uses computer simulations to investigate the interactions between CAR T-cells expressing CD45 and CD62 receptors and the IL-13Rα2 receptor, offering insights into the best way to target high-grade gliomas using CAR T-cell therapy.
Posted by buchanle on Thursday, June 19th, 2025 in May 2025, CAR T-cell Therapy, Glioma, Molecular Docking, Molecular Dynamics