Anti-Alzheimer Chemical Constituents of Morus macroura Miq.: Chemical Profiling, In silico, and In vitro Investigations

2021 ◽  
Author(s):  
Seham S. Elhawary ◽  
Ahmed Mohamed Sayed ◽  
Marwa Yousry Issa ◽  
Hanaa S. Ebrahim ◽  
Rania Alaaeldin ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
In Silico ◽  
Chemical Constituents ◽  
Bioactive Metabolites ◽  
Chemical Profiling ◽  
Potential Source

Herein, we investigated both fruits and leaves of M. macroura Miq. as a potential source of bioactive metabolites against Alzheimer's disease (AD). Chemical profiling of its extracts showed that they...

scholarly journals Functionalized aromatic esters of the Amaryllidaceae alkaloid haemanthamine and their in vitro and in silico biological activity connected to Alzheimer’s disease

2020 ◽  
Vol 100 ◽  
pp. 103928
Author(s):  
Rozálie Peřinová ◽  
Negar Maafi ◽  
Jan Korábečný ◽  
Eliška Kohelová ◽  
Angela De Simone ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Biological Activity ◽  
In Silico ◽  
Aromatic Esters

Anacardic Acid Complexes as Possible Agents Against Alzheimer’s Disease Through Their Antioxidant, In vitro, and In silico Anticholinesterase and Ansiolic Actions

2020 ◽  
Author(s):  
Wildson Max Barbosa da Silva ◽  
Solange de Oliveira Pinheiro ◽  
Daniela Ribeiro Alves ◽  
Jane Eire Silva Alencar de Menezes ◽  
Francisco Ernani Alves Magalhães ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
In Silico ◽  
Anacardic Acid

scholarly journals Discovery of Dihydrochalcone as Potential Lead for Alzheimer’s Disease: In Silico and In Vitro Study

PLoS ONE ◽  
2013 ◽  
Vol 8 (11) ◽  
pp. e79151 ◽  
Author(s):  
Man Hoang Viet ◽  
Chun-Yu Chen ◽  
Chin-Kun Hu ◽  
Yun-Ru Chen ◽  
Mai Suan Li
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
In Silico ◽  
In Vitro Study ◽  
Vitro Study

scholarly journals In silico Structure-based Identification of Novel Acetylcholinesterase Inhibitors Against Alzheimer’s Disease

2018 ◽  
Vol 17 (1) ◽  
pp. 54-68 ◽  
Author(s):  
Kanzal Iman ◽  
Muhammad Usman Mirza ◽  
Nauman Mazhar ◽  
Michiel Vanmeert ◽  
Imran Irshad ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
In Silico ◽  
Neurodegenerative Disorder ◽  
In Silico Analysis ◽  
Acetylcholinesterase Inhibitors ◽  
Binding Energies ◽  
Therapeutic Interventions ◽  
Ache Inhibitors

Objective and Background: Inhibition of acetylcholinesterase (AChE) has gained much importance since the discovery of the involvement of peripheral anionic site as an allosteric regulator of AChE. Characterized by the formation of β-amyloid plaques, Alzheimer's disease (AD) is currently one of the leading causes of death across the world. Progression in this neurodegenerative disorder causes deficit in the cholinergic activity that leads towards cognitive decline. Therapeutic interventions in AD are largely focused upon AChE inhibitors designed essentially to prevent the loss of cholinergic function. The multifactorial AD pathology calls for Multitarget-directed ligands (MTDLs) to follow up on various components of the disease. Considering this approach, other related AD targets were also selected. Structure-based virtual screening was relied upon for the identification of lead compounds with anti-AD effect. Method: Several chemoinformatics approaches were used in this study, reporting four multi-target inhibitors: MCULE-7149246649-0-1, MCULE-6730554226-0-4, MCULE-1176268617-0-6 and MCULE-8592892575-0-1 with high binding energies that indicate better AChE inhibitory activity. Additional in-silico analysis hypothesized the abundant presence of aromatic interactions to be pivotal for interaction of selected compounds to the acetyl-cholinesterase. Additionally, we presented an alternative approach to determine protein-ligand stability by calculating the Gibbs-free energy change over time. Furthermore, this allows to rank potential hits for further in-vitro testing. Results and Conclusion: With no predicted indication of adverse effects on humans, this study unravels four active multi-target inhibitors against AChE with promising affinities and good ADMET profile for the potential use in AD treatment.

scholarly journals In-vitro AND In-silico CORRELATION STUDIES OF NATURAL AChE INHIBITORS: AN APPROACH TOWARDS ALZHEIMER’S DISEASE

2021 ◽  
pp. 83-91
Author(s):  
Vasudev Pai ◽  
K. S. Chandrashekar ◽  
Aravind Pai ◽  
Anuraag Muralidharan ◽  
M. Manjunath Setty
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
In Silico ◽  
Correlation Studies ◽  
Ache Inhibitors

scholarly journals Combining in vitro and in silico Approaches to Find New Candidate Drugs Targeting the Pathological Proteins Related to the Alzheimer's Disease

2018 ◽  
Vol 16 (6) ◽  
pp. 758-768 ◽  
Author(s):  
Hui Li ◽  
Xiaobing Wang ◽  
Hongmei Yu ◽  
Jing Zhu ◽  
Hongtao Jin ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
In Silico
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