biostudies-literatureJamal QMSKing Salman Center for Disability Researche0328457https://www.ebi.ac.uk/biostudies/studies/S-EPMC12286396biostudies-literatureUnknown20(7)Alzheimer's disease (AD) remains a major neurodegenerative disorder, characterized by cognitive decline alongside functional impairments that affect daily living. Natural therapeutic alternatives have spurred the search for novel inhibitors targeting acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), two well-established targets in AD therapy. This study utilizes an in silico methodology to investigate new cholinesterase inhibitors sourced from Nyctanthes arbor-tristis, a plant known for its abundant bioactive phytochemicals. Through virtual screening, molecular dynamics simulations (MDS), free energy landscape analysis, and ADMET predictions, eight compounds have been identified as potential inhibitors of AChE and/or BChE. These compounds include Apigenin, Arborside-B, ArbortriPloS oneIntegrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis.PMC12286396KSRG-2024-190Jamal QMSAhmad VAlharbi AHAhmad KfalseIntegrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis.Alzheimer's disease (AD) remains a major neurodegenerative disorder, characterized by cognitive decline alongside functional impairments that affect daily living. Natural therapeutic alternatives have spurred the search for novel inhibitors targeting acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), two well-established targets in AD therapy. This study utilizes an in silico methodology to investigate new cholinesterase inhibitors sourced from Nyctanthes arbor-tristis, a plant known for its abundant bioactive phytochemicals. Through virtual screening, molecular dynamics simulations (MDS), free energy landscape analysis, and ADMET predictions, eight compounds have been identified as potential inhibitors of AChE and/or BChE. These compounds include Apigenin, Arborside-B, Arbortri2025-01-01T00:00:00Z20252026-06-30T03:33:19.483Z2025-08-16T03:05:51.961ZS-EPMC122863964070039710.1371/journal.pone.0328457