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Selective plant alkaloids as potential inhibitors of PARP in pancreatic cancer- An in silico study

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Title Selective plant alkaloids as potential inhibitors of PARP in pancreatic cancer- An in silico study
 
Creator Agarwal, Tanmay
Manivannan, Hema Priya
R, Gayathri
Veeraraghavan, Vishnu Priya
Sankaran, Kavitha
Francis, Arul Prakash
 
Subject CADD
Molecular docking
Molecular targets
PARP
Plant alkaloids
 
Description 555-566
Pancreatic cancer is recognized as the fourth leading cause of death. Treatment cost for pancreatic cancer remains very high.
So, searching for novel plant compounds with potent anticancer activity is required. Computer-aided drug design has gained
importance recently. Using these techniques drugs for specific targets can be predicted in silico. In this present study, PARP from
pancreatic cancer was chosen as the target, and plant alkaloids from the literature were selected as ligands. First, the alkaloid was
screened for their drug-likeness and pharmacokinetics properties, and violations of Lipinski's rule were rejected. Docking studies
were carried out to analyze the compounds with the best binding affinity, and the best compound was selected for analyzing toxicity
profiles. Compounds with toxic endpoints were rejected and final lead compounds were identified; the identified leads were again
screened for bioavailability and molecular target predictions. The results are compared with control drugs. All compounds showed
drug-likeness and pharmacokinetics except, Geissospermine. From docking studies, 15 compounds showed the best binding affinity
of 6.0 to 8.8 Kcal/mol. Atropine, ephedrine, theobromine, theophylline, actinidine, and pinidine have no toxic endpoints. These
compounds were predicted as final lead compounds. Leads also possesses oral bioavailability, which was predicted by radar plot.
The identified hits were analyzed for molecular targets. Atropine, ephedrine, theobromine, theophylline, actinidine, and pinidine
were predicted as hit among 21 compounds but further in vitro and in vivo studies are required to validate its action.
 
Date 2023-08-03T07:07:52Z
2023-08-03T07:07:52Z
2023-08
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62399
https://doi.org/10.56042/ijbb.v60i7.90
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.60(07) [July 2023]