Design, Synthesis, and Evaluation of Pyrrole-Based Selective MAO-B Inhibitors with Additional AChE Inhibitory and Neuroprotective Properties Identified via Virtual Screening.

ABSTRACT: Background: Virtual screening is a widely adopted technique for the discovery of novel pharmacologically active compounds; however, the risk of identifying false positive hits remains a major challenge. Aim: The aim of this study was to perform a validated structure-based drug design screening to discover multitarget pyrrole-based molecules as selective dual-acting monoamine oxidase (MAO) and acetylcholinesterase (AChE) inhibitors. Methods: The study employed validated docking protocols using Glide (Schrödinger) and GOLD (CCDC), integrating ligand enrichment analysis and robust Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) rescoring. These methods were applied to a custom-designed database of pyrrole-based compounds. The top-ranked hits were synthesized a

SUBMITTER: Mateev E 

PROVIDER: S-EPMC12655551 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature