Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9
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School of Advanced Sciences and Languages, VIT Bhopal University, Madhya Pradesh, 466114, India
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Publication type: Journal Article
Publication date: 2025-01-01
scimago Q3
wos Q3
SJR: 0.380
CiteScore: 4.5
Impact factor: 2.6
ISSN: 15734064, 18756638, 21610444, 00766054
Abstract
Background:
Flavonoids express a wide range of medicinal properties, our study presented results on the anticancer activity of selected compounds using in silico studies.
Objective:
In this article, in silico studies were carried out to find promising anticancer lead among selected flavonoid compounds.
Methods:
Here, we carried out molecular docking and MD simulation for anticancer screening of flavonoid derivatives against CDK2 and CDK9 proteins.
Results:
Among the compounds under investigation, Flavone and Recoflavone had the lowest binding energy against CDK2/CDK9 targets using docking studies and MD simulations.
Conclusion:
We can conclude that Flavone and Recoflavone are promising anticancer lead compounds in the development of new anticancer drugs.
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Sony A., Xavier S., Suresh M. X. Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9 // Medicinal Chemistry. 2025. Vol. 20. No. 1. pp. 69-83.
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Sony A., Xavier S., Suresh M. X. Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9 // Medicinal Chemistry. 2025. Vol. 20. No. 1. pp. 69-83.
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TY - JOUR
DO - 10.2174/0115734064314933240812120123
UR - https://www.eurekaselect.com/233497/article
TI - Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9
T2 - Medicinal Chemistry
AU - Sony, A.S.
AU - Xavier, Suresh
AU - Suresh, M Xavier
PY - 2025
DA - 2025/01/01
PB - Bentham Science Publishers Ltd.
SP - 69-83
IS - 1
VL - 20
SN - 1573-4064
SN - 1875-6638
SN - 2161-0444
SN - 0076-6054
ER -
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BibTex (up to 50 authors)
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@article{2025_Sony,
author = {A.S. Sony and Suresh Xavier and M Xavier Suresh},
title = {Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9},
journal = {Medicinal Chemistry},
year = {2025},
volume = {20},
publisher = {Bentham Science Publishers Ltd.},
month = {jan},
url = {https://www.eurekaselect.com/233497/article},
number = {1},
pages = {69--83},
doi = {10.2174/0115734064314933240812120123}
}
Cite this
MLA
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Sony, A.S., et al. “Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9.” Medicinal Chemistry, vol. 20, no. 1, Jan. 2025, pp. 69-83. https://www.eurekaselect.com/233497/article.