Design of BBB permeable BACE-1 inhibitor as potential drug candidate for Alzheimer disease: 2D-QSAR, molecular docking, ADMET, molecular dynamics, MMGBSA.

• Tác giả: Gulshan Bansal, Yogita Bansal, Saurabh Gupta, Navneet Kaur, Jatin Pal
• Ngôn ngữ: eng
• Ký hiệu phân loại: 553.3 Iron
• Thông tin xuất bản: England : Computational biology and chemistry , 2025
• Bộ sưu tập: NCBI
• ID: 116500

Tóm tắt

BACE-1 is a prime therapeutic target for treatment of Alzheimer disease as it cleaves the β-site of APP leading to formation of amyloid plaques. A dataset of 229 benzo-fused heterocyclic compounds reported as BACE-1 inhibitors was utilized to develop various QSAR models (regression and classification) utilizing Monte Carlo algorithm. The dataset was randomly split into different sets for generation of models. The IIC and CCC were calculated to increase the predictive ability of generated models. Among various models, split-1 of Model-1 demonstrated the highest robustness and predictive accuracy for pIC