Design, synthesis, biological activity and computational simulation evaluation of pyrimidine-2-aminoacetamide derivatives as cholinesterase inhibitors

Design, Synthesis and Molecular Docking Studies of Some Novel Hydrazone Derivatives Based on Trimetazidine as Selective and Potent AChE Inhibitors

Findings identify trimetazidine‐derived hydrazide‐hydrazones as a promising chemotype for the development of selective AChE inhibitors and provide a basis for further optimization and advanced biological validation.

Structure-based Design and Computational Evaluation of Spiropyrrolidine Derivatives as Novel Acetylcholinesterase Inhibitors for Alzheimer’s Disease

Acetylcholinesterase (AChE; E.C. 3.1.1.7) is a key enzyme involved in cholinergic neurotransmission, catalyzing the hydrolysis of acetylcholine (ACh). Reduced ACh levels are associated with Alzheimer's disease (AD), making AChE inhibition an effective therapeutic strategy. Structurally, AChE possesses a deep active sit...

Synthesis, Biological Evaluation, and In Silico Studies of Naphtalene‐Hydrazide Derivatives as Dual‐Action Agents for Alzheimer's Disease: Targeting BChE and Oxidative Stress

In this study, the ChE inhibitory effects and antioxidant capacities of newly synthesized naphthohydrazide derivatives ( 4a–9a ) are reported, along with molecular docking and molecular dynamics (MD) simulation results. In enzyme inhibition studies, the synthesized compounds displayed distinct selectivity toward...

Exploration of newly synthesized sulfonohydrazides as potential enzyme inhibitors: synthesis, characterization, and in silico studies.

AIM To synthesize novel sulfonohydrazide derivatives and evaluate their physicochemical and enzyme‑inhibitory profiles, together with the corresponding structure-activity relationships. METHODS A series of six hydrazide derivatives (NLs1-NLs6) was synthesized and subjected to comprehensive in vitro enzymatic evaluati...

Identification, Design and Computational Insights of Hybrid Thiadiazole Linked Fused Thiazole-Isoxazole as Potent Dual Inhibitor of AChE/BChE Alzheimer's Disease

Alzheimer’s disease (AD), involves progressive cognitive impairment primarily associated with cholinergic dysfunction. Dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) continue to represent a validated and clinically relevant therapeutic approach for alleviating cholinergic deficits in...

Design, synthesis and multitarget evaluation of cyclopropyl-appended thiohydantoin derivatives as dual cholinesterase and COX inhibitors with antioxidant activity: a combined experimental and computational study