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image of Identification of Phytoconstituents from Natural Product Database as SIRT2 Inhibitors for Potential Role in Alzheimer’s Disease: An In-Silico Screening

Abstract

Aim

We aimed to conduct screening of the potential phytoconstituent from a natural product database to find SIRT2 inhibitors.

Background

Alzheimer's disease (AD) is the most prevalent type of dementia, characterized by behavioral and mental symptoms as well as a progressive loss of cognitive ability. Since SIRT2 may be detrimental to neurological illnesses, it is a prime target for research into SIRT2 inhibitors.

Objective

To identify the SIRT2 inhibitors and their role in AD.

Methods

We have utilized NPAtlas database and screened using pharmacophore-based virtual screening, molecular docking, and simulation. The Natural Products Atlas provides unrestricted access to various natural products derived from bacteria and fungi, allowing researchers to investigate and visualize the extensive chemical diversity in the natural world.

Results

From screening data, we have found phytoconstituents that could function as SIRT2 inhibitors. Six phytoconstituents were identified using pharmacophore-based virtual screening. According to molecular docking, Kurasoin B outperformed the reference molecule regarding binding energy. Kurasoin B exhibited a binding affinity of -12.543 kcal/mol, whereas the binding affinity of the reference molecule was -12.089 kcal/mol. The Kurasoin B complex with SIRT2 was determined to be stable throughout the simulation by performing MD simulation, with an RMSD of 2.88 (Å), whereas the reference and free protein displayed RMSDs of 3.74 and 4.70 (Å), respectively.

Conclusion

studies and data analysis, suggest that Kurasoin B may be able to suppress the SIRT2 protein for managing AD.

© 2024 Bentham Science Publishers
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2024-10-24
2025-04-04

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/content/journals/cnsamc/10.2174/0118715249319554240930050002
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Identification of Phytoconstituents from Natural Product Database as SIRT2 Inhibitors for Potential Role in Alzheimer’s Disease: An In-Silico Screening
Bentham Science Publishers ; https://doi.org/10.2174/0118715249319554240930050002
/content/journals/cnsamc/10.2174/0118715249319554240930050002
/content/journals/cnsamc/10.2174/0118715249319554240930050002
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  • Article Type:     Research Article
Keywords: Virtual screening ; Phytoconstituent ; SIRT2 ; Drug-design ; Brain ; Alzheimer's disease

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