A computational study of buckyballs as potential inhibitors of BACE1 in Alzheimer’s treatment

Chúng tôi vui mừng thông báo rằng TS. Ngô Sơn Tùng và các đồng nghiệp gần đây đã xuất bản công trình của họ có tựa đề "A computational study of buckyballs as potential inhibitors of BACE1 in Alzheimer’s treatment" trên tạp chí Chemical Physics Letters.

Tóm tắt:

Alzheimer’s disease, marked by cognitive decline and memory loss, involves BACE1 in generating Aβ peptides, making it a key drug target. This study screened 129 buckyball ligands using molecular docking, identifying three promising compounds (4_C26_d3hc, 8_C20_Ih, and 16_C24_d6d) that fit within the BACE1 binding site. Molecular dynamics simulations highlighted thirteen BACE1 residues crucial for binding to buckyball ligands. The binding affinities of these ligands were also revealed via free energy perturbation (FEP), with 4_C26_d3hc demonstrating the greatest potential. This work lays the foundation for developing new BACE1 inhibitors using buckyball structures, offering a promising approach for Alzheimer’s therapy.