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In Silico Investigation of Potential PARP-1 Inhibitors from Traditional Chinese Medicine
Joint Authors
Chen, Calvin Yu-Chian
Chen, Kuan-Chung
Sun, Mao-Feng
Source
Evidence-Based Complementary and Alternative Medicine
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-04-30
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
Poly(ADP-ribose) polymerases (PARPs) are nuclear enzymes which catalyze the poly-ADP-ribosylation involved in gene transcription, DNA damage repair, and cell-death signaling.
As PARP-1 protein contains a DNA-binding domain, which can bind to DNA strand breaks and repair the damaged DNA over a low basal level, the inhibitors of poly(ADP-ribose) polymerase 1 (PARP-1) have been indicated as the agents treated for cancer.
This study employed the compounds from TCM Database@Taiwan to identify the potential PARP-1 inhibitors from the vast repertoire of TCM compounds.
The binding affinities of the potential TCM compounds were also predicted utilized several distinct scoring functions.
Molecular dynamics simulations were performed to optimize the result of docking simulation and analyze the stability of interactions between protein and ligand.
The top TCM candidates, isopraeroside IV, picrasidine M, and aurantiamide acetate, had higher potent binding affinities than control, A927929.
They have stable H-bonds with residues Gly202 and, Ser243 as A927929 and stable H-bonds with residues Asp105, Tyr228, and His248 in the other side of the binding domain, which may strengthen and stabilize ligand inside the binding domain of PARP-1 protein.
Hence, we propose isopraeroside IV and aurantiamide acetate as potential lead compounds for further study in drug development process with the PARP-1 protein.
American Psychological Association (APA)
Chen, Kuan-Chung& Sun, Mao-Feng& Chen, Calvin Yu-Chian. 2014. In Silico Investigation of Potential PARP-1 Inhibitors from Traditional Chinese Medicine. Evidence-Based Complementary and Alternative Medicine،Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-1035454
Modern Language Association (MLA)
Chen, Kuan-Chung…[et al.]. In Silico Investigation of Potential PARP-1 Inhibitors from Traditional Chinese Medicine. Evidence-Based Complementary and Alternative Medicine No. 2014 (2014), pp.1-13.
https://search.emarefa.net/detail/BIM-1035454
American Medical Association (AMA)
Chen, Kuan-Chung& Sun, Mao-Feng& Chen, Calvin Yu-Chian. In Silico Investigation of Potential PARP-1 Inhibitors from Traditional Chinese Medicine. Evidence-Based Complementary and Alternative Medicine. 2014. Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-1035454
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1035454