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A theoretical screening of phytochemical constituents from as inhibitors against acetylcholinesterase
Ist Teil von
Physical chemistry chemical physics : PCCP, 2024-06, Vol.26 (23), p.16898-1699
Erscheinungsjahr
2024
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Alzheimer's disease is one of the causes associated with the early stages of dementia. Nowadays, the main treatment available is to inhibit the actions of the acetylcholinesterase (AChE) enzyme, which has been identified as responsible for the disease. In this study, computational methods were used to examine the structure and therapeutic ability of chemical compounds extracted from
Millettia brandisiana
natural products against AChE. This plant is commonly known as a traditional medicine in Vietnam and Thailand for the treatment of several diseases. Furthermore, machine learning helped us narrow down the choice of 85 substances for further studies by molecular docking and molecular dynamics simulations to gain deeper insights into the interactions between inhibitors and disease proteins. Of the five top-choice substances, γ-dimethylallyloxy-5,7,2,5-tetramethoxyisoflavone emerges as a promising substance due to its large free binding energy to AChE and the high thermodynamic stability of the resulting complex.
Screening of inhibitors against Alzheimer's disease protein using computational approaches.
Sprache
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Identifikatoren
ISSN: 1463-9076
eISSN: 1463-9084
DOI: 10.1039/d3cp05350d
Titel-ID: cdi_rsc_primary_d3cp05350d
Format
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