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Jatamansinol from Nardostachys jatamansi: a multi-targeted neuroprotective agent for Alzheimer’s disease
- Source :
- Journal of Biomolecular Structure and Dynamics. 41:200-220
- Publication Year :
- 2021
- Publisher :
- Informa UK Limited, 2021.
-
Abstract
- Alzheimer's disease (AD) is a multifactorial progressive and irreversible neurodegenerative disorder characterized by severe memory impairment and cognitive disability in the middle and old-aged human population. There are no proven drugs for AD treatment and prevention. In Ayurveda, medhya plants are used to prepare Rasayana, and its consumption improves memory and cognition. Nardostachys jatamansi (D.Don) DC is a medhya plant used in traditional medicine to treat neurological disorders, and its unique pyranocoumarins can be a potential drug candidate for AD. Given its traditional claims, this study aims to find the multi-target potential efficacy of the ligands (drug molecules) against the AD from N. jatamansi pyranocoumarins using computational drug discovery techniques. Drug likeliness analysis confirms that pyranocoumarins of N. jatamansi, such as seselin, jatamansinol, jatamansine, jatamansinone, and dihydrojatamansin are probable drug candidates for AD. Molecular docking, molecular dynamic simulations, and Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) analysis confirm that dihydrojatamansin inhibits acetylcholinesterase (AChE), and jatamansinol inhibits butyrylcholinesterase (BuChE), glycogen synthase kinase 3β (GSK3β), and kelch-like ECH-associating protein 1 (Keap1) AD therapeutic targets. Therefore, this study provides potential multi-target inhibitors that would further validate experimental studies, leading to new treatments for AD.Communicated by Ramaswamy H. Sarma.
- Subjects :
- Drug
education.field_of_study
biology
Drug discovery
business.industry
media_common.quotation_subject
Population
Nardostachys jatamansi
General Medicine
Pharmacology
biology.organism_classification
Neuroprotection
Pyranocoumarins
Structural Biology
GSK-3
Medicine
education
business
Molecular Biology
Butyrylcholinesterase
media_common
Subjects
Details
- ISSN :
- 15380254 and 07391102
- Volume :
- 41
- Database :
- OpenAIRE
- Journal :
- Journal of Biomolecular Structure and Dynamics
- Accession number :
- edsair.doi...........adf40c6a02502c2070160bfcc9b7a338