Estudos de modelagem molecular e relação estrutura-atividade da acetilcolinesterase e inibidores em Mal de Alzheimer / Molecular modeling studies and structure-activity relationships of acetylcholinesterase inhibitors in Alzheimers disease.

AUTOR(ES)

Jonathan Resende de Almeida

DATA DE PUBLICAÇÃO

2011

RESUMO

Alzheimers disease is the leading cause of dementia in the elderly. The progression of symptoms is associated with structural changes in cholinergic synapses in specific brain regions and consequentely to decrease the potential of cholinergic neurotransmission. Thus, the increased capacity of cholinergic neurotransmission is the fundamental mechanism of the drugs used to treat Alzheimers disease. Currently, the only effective clinical treatment for Alzheimers (MA) is the use of inhibitors of acetylcholinesterase (AChE). Cholinesterase inhibitors are the most promising drugs developed so far, it is the only therapeutic class that showed improvement in cognitive symptoms of MA. For this project, we used different techniques of molecular modeling as a strategy for rational design of drugs based on inhibitors of acetylcholinesterase (AChE) in the literature than those which have structures deposited in the PDB, including some that have already been used in the treatment Alzheimers disease.The objective was to design and test new potential inhibitors of therapeutic target in attempts to obtain and optimize future new prototypes as future drug candidates in Alzheimers disease. The goals extend to proposals from potential new prototypes, selected from databases of commercial compounds containing properties of drugs. The virtual screenings were trends to structures of the inhibitors already reported in the literature as well as the pharmacophoric pattern common to them, to be modeled.

ASSUNTO(S)

acetylcholinesterase inhibitors alzheimers disease inibidores da acetilcolinesterase mal de alzheimer screening virtual. virtual screening.

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