Identification of Novel Cathepsin B Inhibitors with Implications in Alzheimer’s Disease: Computational Refining and Biochemical Evaluation
Nitin Chitranshi; Ashutosh Kumar; Samran Sheriff; Veer Bala Gupta; Angela Godinez; Danit Saks; Soumalya Sarkar; Ting Shen · 2021 · Cells
WASTE classifies this as Failed Experiment Report · AI classification, approximate
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Abstract
Amyloid precursor protein (APP), upon proteolytic degradation, forms aggregates of amyloid β (Aβ) and plaques in the brain, which are pathological hallmarks of Alzheimer's disease (AD). Cathepsin B is a cysteine protease enzyme that catalyzes the proteolytic degradation of APP in the brain. Thus, cathepsin B inhibition is a crucial therapeutic aspect for the discovery of new anti-Alzheimer's drugs. In this study, we have employed mixed-feature ligand-based virtual screening (LBVS) by integrating pharmacophore mapping, docking, and molecular dynamics to detect small, potent molecules that act a
Abstract by Nitin Chitranshi; Ashutosh Kumar; Samran Sheriff; Veer Bala Gupta; Angela Godinez; Danit Saks; Soumalya Sarkar; Ting Shen, Cells (2021) — licensed CC BY 4.0.
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Metadata source: OpenAlex · DOI 10.3390/cells10081946