Computational Studies to Understand the Neuroprotective Mechanism of Action Basil Compounds

Neurodegenerative diseases, such as Alzheimer’s and Parkinson’s, pose a significant global health challenge, emphasizing the need for novel neuroprotective agents. Basil (Ocimum spp.) has been recognized for its therapeutic potential, and numerous studies have reported neuroprotective effects. In th...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2023-10, Vol.28 (20), p.7005
Main Authors: Singh, Varinder, Mujwar, Somdutt, Singh, Manjinder, Singh, Tanveer, Ahmad, Sheikh F
Format: Article
Language:English
Subjects:
Alzheimer's disease
Amino acids
basil compounds
Brain research
Consciousness
Dementia
density functional theory (DFT)
Enzymes
Flavonoids
Health aspects
Libraries
Ligands
molecular docking
Molecular dynamics
Nervous system diseases
Neurodegeneration
neurodegenerative diseases
neuroprotection
Oxidative stress
Pathogenesis
Phytochemicals
Proteins
Simulation
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Summary:Neurodegenerative diseases, such as Alzheimer’s and Parkinson’s, pose a significant global health challenge, emphasizing the need for novel neuroprotective agents. Basil (Ocimum spp.) has been recognized for its therapeutic potential, and numerous studies have reported neuroprotective effects. In this manuscript, we present a computational protocol to extricate the underlying mechanism of action of basil compounds in neuroprotective effects. Molecular docking-based investigation of the chemical interactions between selected bioactive compounds from basil and key neuroprotective targets, including AChE, GSK3β, γ-secretase, and sirtuin2. Our results demonstrate that basil compound myricerone caffeoyl ester possesses a high affinity of −10.01 and −8.85 kcal/mol against GSK3β and γ-secretase, respectively, indicating their potential in modulating various neurobiological processes. Additionally, molecular dynamics simulations were performed to explore the protein–ligand complexes’ stability and to analyze the bound basil compounds’ dynamic behavior. This comprehensive computational investigation enlightens the putative mechanistic basis for the neuroprotective effects of basil compounds, providing a rationale for their therapeutic use in neurodegenerative disorders after further experimental validation.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules28207005