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CyPD inhibition for Alzheimer's: In silico screening of phytochemicals from Asian medicinal plants

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Title CyPD inhibition for Alzheimer's: In silico screening of phytochemicals from Asian medicinal plants
 
Creator Jain, Smita
Labhade, Sonali
Bhole, Ritesh
 
Subject Alzheimer’s Disease
Structure-based drug design
Virtual screening
Molecular dynamics simulation
In silico pharmacokinetics
 
Description 473-484
Cyclophilin D (CypD) is a peptidyl-prolyl isomerase F that resides in the mitochondrial matrix and associates with the
inner mitochondrial membrane during the mitochondrial membrane permeability transition. CyPD plays a central role in
opening the mitochondrial membrane permeability transition pore (mPTP) leading to cell death and has been linked to
Alzheimer’s disease (AD). Because CypD interacts with amyloid beta (Aβ) to exacerbate mitochondrial and neuronal stress,
it is a potential target for drugs to treat AD. Six features’ pharmacophores was developed using structure-based drug design
for CyPD enzymes and developed pharmacophores were validated using the Gunery-Henry (GH) Scoring method. The GH
scores were found in the acceptable range. Further validated pharmacophores were used for exploring the plant-derived
database to retrieve the novel hits employing various parameters viz fit value, Lipinski rule of five violation, and feature
mapping. After the virtual screening process, 11 molecules were retrieved which were further subjected to molecular
docking to determine the binding interactions with the CyPD enzyme's active binding sites using the LibDock module in DS
2.0 software. Based on binding energy and binding interactions, three molecules were selected for the in silico
pharmacokinetics. The knowledge obtained in this study may help to reveal natural compounds that can become potent
inhibitors of CyPD.
 
Date 2024-05-20T04:45:30Z
2024-05-20T04:45:30Z
2024-05
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63919
https://doi.org/10.56042/ijc.v63i5.8969
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(05) [May 2024]