Acetylcholinesterase inhibitors: Modeling potential candidates

作者：Kiametis Alessandra S^*; Martins Joao B L; Romeiro Luiz A S; Gargano Ricardo

来源：International Journal of Quantum Chemistry, 2013, 113(10): 1461-1466.

DOI：10.1002/qua.24341

• Alzheimer%26apos
• s disease
• acetylcholinesterase enzyme
• electronic structure
• principal component analysis
• donepezil drug

Alzheimer%26apos;s disease is the leading cause of dementia for elderly people. The main active therapeutic is supported on the increased levels of acetylcholine in the synaptic cleft, based on reversible inhibition of the acetylcholinesterase (AChE) enzyme. This article aims to propose possible inhibitor candidates for AChE, designed from nonisoprenoid lipids of cashew (Anacardium occidentale), and based on several electronic properties. These electronic properties were obtained through B3LYP/6-311+G(2d,p) calculation level. Principal component analysis reveals that from the set of studied molecular structures a small group is correlated with donepezil, a drug with known biological activity.

• 出版日期2013-5-15