In silico analysis, isolation, and cytotoxicity evaluation of the coumestans from Cullen corylifolium (L.) Medik

In silico analysis, isolation, and cytotoxicity evaluation of the coumestans from Cullen corylifolium (L.) Medik

Cullen corylifolium is well known for diverse phytoconstituents that possess multifaceted pharmacology, and one such less explored class is coumestans, which have not been well explored for their anticancer activities. One of the popular cancer targets is the Epidermal Growth Factor Receptor, a tyro...

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Published in:Natural product research Vol. 38; no. 24; pp. 4419 - 4426
Main Authors: Tripathi, Nancy, Shah, Himisa, Bhardwaj, Nivedita, Sarkar, Ruma, Jain, Shreyans K.
Format: Journal Article
Language:English
Published: Abingdon Taylor & Francis 16-12-2024
Taylor & Francis Ltd
Subjects:
Binding energy
Cancer
coumestans
Cullen corylifolium
Cytotoxicity
EGFR
Epidermal growth factor receptors
Free energy
Gefitinib
Growth factors
Kinases
Lung cancer
Molecular docking
molecular simulation
Pharmacokinetics
Pharmacology
Toxicity
Tyrosine
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Summary:Cullen corylifolium is well known for diverse phytoconstituents that possess multifaceted pharmacology, and one such less explored class is coumestans, which have not been well explored for their anticancer activities. One of the popular cancer targets is the Epidermal Growth Factor Receptor, a tyrosine kinase involved in various cancers, especially breast and lung cancer hence, a crucial cancer target. This work is focussed on molecular docking and molecular simulation studies on coumestans against EGFR. The rigorous docking studies resulted in two coumestans (1 and 5) with binding energy less than Gefitinib and Erlotinib. Compounds 1 and 5 were subjected to molecular simulation, binding free energy calculation, per-residue energy decomposition, and in silico ADMET prediction. The best hit, compound 1 was evaluated for its cytotoxicity against MDA-MB-231 and A549 cells via in vitro assay. The ligand-protein complex exhibited good stability, binding free energies, better in silico pharmacokinetics, low toxicity, and good cytotoxicity.
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ISSN:1478-6419
1478-6427
1478-6427
DOI:10.1080/14786419.2023.2285875