De-la-Torre, Pedro; Treuer, Adriana V.; Gutierrez, Margarita; Poblete, Horacio; Alzate-Morales, Jans H.; Trilleras, Jorge; Astudillo-Saavedra, Luis; Caballero, Julio published the artcile< Synthesis and in silico analysis of the quantitative structure-activity relationship of heteroaryl-acrylonitriles as AChE inhibitors>, Name: 1-Boc-4-(4-Formylphenyl)piperazine, the main research area is AChE inhibitor antiAlzheimers agent mol docking QSAR Alzheimers disease.
Alzheimer disease (AD) is a neurodegenerative disorder that causes damages in brain due to factors such as oxidative stress, low-levels of the neurotransmitter acetylcholine, β-amyloid protein aggregation, etc. It is necessary the design of novel efficient drugs for AD treatment to counteract the increase of people suffering from AD. Recently, heteroaryl-acrylonitrile derivatives have emerged as a new family of acetylcholinesterase inhibitors (AChEIs). The anal. of the structure-activity relationship of these compounds could help to elucidate the main mol. features that contribute to the activity of these compounds In this paper, we performed 3D-QSAR analyses through a Comparative Similarity Indexes Anal. (CoMSIA) to determine the key-factors for the activity of E/Z-heteroaryl-acrylonitriles reported in literature and novel derivatives that are reported in this work for the first time. The novel derivatives were synthesized in order to enlarge the library of compounds available in literature. They were synthesized via microwave-assisted Knoevenagel reaction and their biol. activities as AChE/BuChE inhibitors were explored by the Ellman’s spectrophotometric method. The best CoMSIA model included both electrostatic and hydrogen bond donor fields (CoMSIA-ED model) and provided the best statistical results with a highest Q2 value of 0.901. The model also had satisfactory predictions of external compounds Our in silico study provided a new tool for predicting the affinity of heteroaryl-acrylonitriles as AChEIs to the scientific community. It can be used for guiding the design and synthesis of novel, selective, and more potent AChEIs.
Journal of the Taiwan Institute of Chemical Engineers published new progress about Alzheimer disease. 197638-83-8 belongs to class piperazines, and the molecular formula is C16H22N2O3, Name: 1-Boc-4-(4-Formylphenyl)piperazine.
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics