Discovery of novel acetylcholinesterase inhibitors through AI-powered structure prediction and high-performance computing-enhanced virtual screening.

ABSTRACT: Virtual screening (VS) methodologies have become key in the drug discovery process but are also applicable to other fields including catalysis, material design, and, more recently, insecticide solutions. Indeed, the search for effective pest control agents is a critical industrial objective, driven by the need to meet stringent regulations and address public health concerns. Cockroaches, known vectors of numerous diseases, represent a major challenge due to the toxicity of existing control measures to humans. In this article, we leverage an Artificial Intelligence (AI)-based screening of the Drug Bank (DB) database to identify novel acetylcholinesterase (AChE) inhibitors, a previously uncharacterized target in the American cockroach (Periplaneta americana). Our AI-based VS pipeline

SUBMITTER: Chafer-Dolz B 

PROVIDER: S-EPMC11804414 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature