Computational Molecular Modeling of Compounds from Amaryllidaceae Family as Potential Acetylcholinesterase Inhibitors

Brito, Maiara de Fátima de Brito; Ferreira, Jaderson V.; Souza, Lucilene Rocha de; Gemaque, Laira R.P.; Sousa, Kessia P. A.; Santos, César F.; Braga, Francinaldo Sarges; Pernomian, Laena; Silva, Carlos Henrique Tomich de Paula da; Santos, Cleydson Breno Rodrigues dos; Taft, Carlton A.; Hage‐Melim, Lorane Izabel da Silva

doi:10.2174/1573407212666160607093830

Cited by 3 publications

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“…), or sanguinine (−0.07504 and 0.06400 u.a.) [55]. However, it must be considered that no other molecular modeling studies have been found in the literature regarding these two compounds; therefore, more studies should be performed to obtain a global idea of the characterization of the interaction of these compounds with AChE and BuChE.…”

Section: Resultsmentioning

confidence: 99%

The Anti-Cholinesterase Potential of Fifteen Different Species of Narcissus L. (Amaryllidaceae) Collected in Spain

Tallini,

Manfredini,

Rodríguez-Escobar

et al. 2024

Life

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Narcissus L. is a renowned plant genus with a notable center of diversity and is primarily located in the Mediterranean region. These plants are widely recognized for their ornamental value, owing to the beauty of their flowers; nonetheless, they also hold pharmacological importance. In Europe, pharmaceutical companies usually use the bulbs of Narcissus pseudonarcissus cv. Carlton to extract galanthamine, which is one of the few medications approved by the FDA for the palliative treatment of mild-to-moderate symptoms of Alzheimer’s disease. The purpose of this study was to evaluate the potential of these plants in Alzheimer’s disease. The alkaloid extract from the leaves of different species of Narcissus was obtained by an acid-base extraction work-up -procedure. The biological potential of the samples was carried out by evaluating their ability to inhibit the enzymes acetyl- and butyrylcholinesterase (AChE and BuChE, respectively). The species N. jacetanus exhibited the best inhibition values against AChE, with IC50 values of 0.75 ± 0.03 µg·mL−1, while N. jonquilla was the most active against BuChE, with IC50 values of 11.72 ± 1.15 µg·mL−1.

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Section: Resultsmentioning

confidence: 99%

The Anti-Cholinesterase Potential of Fifteen Different Species of Narcissus L. (Amaryllidaceae) Collected in Spain

Tallini,

Manfredini,

Rodríguez-Escobar

et al. 2024

Life

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The Impact of Natural Compounds on the Treatment of Neurodegenerative Diseases

Hage‐Melim

Ferreira

Oliveira

et al. 2019

COC

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Neurodegenerative diseases (NDDs) are characterized by a progressive deterioration of the motor and/or cognitive function, that are often accompanied by psychiatric disorders, caused by a selective loss of neurons in the central nervous system. Among the NDDs we can mention Alzheimer’s disease (AD), Parkinson’s disease (PD), Huntington’s disease (HD), amyotrophic lateral sclerosis (ALS), spinocerebellar ataxia 3 (SCA3), spinal and bulbar muscular atrophy (SBMA) and Creutzfeldt-Jakob disease (CJD). AD and HD are characterized mainly by massive neuronal loss. PD, ALS, SCA3 and SBMA are agerelated diseases which have characteristic motor symptoms. CJD is an NDD caused by prion proteins. With increasing life expectancy, elderly populations tend to have more health problems, such as chronic diseases related to age and disability. Therefore, the development of therapeutic strategies to treat or prevent multiple pathophysiological conditions in the elderly can improve the expectation and quality of life. The attention of researchers has been focused on bioactive natural compounds that represent important resources in the discovery and development of drug candidates against NDDs. In this review, we discuss the pathogenesis, symptoms, potential targets, treatment and natural compounds effective in the treatment of AD, PD, HD, ALS, SCA3, SBMA and CJD.

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A Comprehensive Review of Cholinesterase Modeling and Simulation

et al. 2021

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The present article reviews published efforts to study acetylcholinesterase and butyrylcholinesterase structure and function using computer-based modeling and simulation techniques. Structures and models of both enzymes from various organisms, including rays, mice, and humans, are discussed to highlight key structural similarities in the active site gorges of the two enzymes, such as flexibility, binding site location, and function, as well as differences, such as gorge volume and binding site residue composition. Catalytic studies are also described, with an emphasis on the mechanism of acetylcholine hydrolysis by each enzyme and novel mutants that increase catalytic efficiency. The inhibitory activities of myriad compounds have been computationally assessed, primarily through Monte Carlo-based docking calculations and molecular dynamics simulations. Pharmaceutical compounds examined herein include FDA-approved therapeutics and their derivatives, as well as several other prescription drug derivatives. Cholinesterase interactions with both narcotics and organophosphate compounds are discussed, with the latter focusing primarily on molecular recognition studies of potential therapeutic value and on improving our understanding of the reactivation of cholinesterases that are bound to toxins. This review also explores the inhibitory properties of several other organic and biological moieties, as well as advancements in virtual screening methodologies with respect to these enzymes.

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Computational Molecular Modeling of Compounds from Amaryllidaceae Family as Potential Acetylcholinesterase Inhibitors

Cited by 3 publications

References 0 publications

The Anti-Cholinesterase Potential of Fifteen Different Species of Narcissus L. (Amaryllidaceae) Collected in Spain

The Anti-Cholinesterase Potential of Fifteen Different Species of Narcissus L. (Amaryllidaceae) Collected in Spain

The Impact of Natural Compounds on the Treatment of Neurodegenerative Diseases

A Comprehensive Review of Cholinesterase Modeling and Simulation

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