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VOL. 9, ISSUE 10 (2024)
Computational analysis identifies withastramonolide and kaempferol as highly potent compounds from Datura stramonium targeting EGFR-TK in non-small cell lung cancer (NSCLC)
Authors
Pankaja Pandey, Priyanka Joshi, Shilpi Rawat, Subhash Chandra
Abstract
Epidermal Growth Factor Receptor (EGFR) is a key player in cancer
progression, influencing critical signaling pathways such as Wnt/β-catenin,
Transforming Growth Factor (TGF-β), and Phosphoinositide-3-Kinase (PI3K).
Despite EGFR inhibitors in cancer treatment, genetic mutations lead to
persistent activation and resistance, highlighting the urgent need for new
therapeutic approaches. In this study, the anticancer potential of Datura
stramonium was explored through computational approaches. A total of 50
compounds from Datura stramonium were sourced using the IMPPAT database,
followed by ADMET predictions, drug-likeness assessments, and molecular docking
using Vina-GPU-2.0. Of these, 15 compounds met the necessary criteria, with
Withastramonolide and Kaempferol demonstrating significant binding affinity to
the catalytic residues of EGFR-TK, surpassing the reference inhibitor
erlotinib. The binding energies for Withastramonolide and Kaempferol were -9.2
kcal/mol and -8.3 kcal/mol, respectively, compared to the reference compound's
-7.0 kcal/mol. Molecular dynamics simulations conducted over a 100 ns
trajectory for CID-21607602 and CID-5280863 further validated the stability of
these complexes, with interaction energies of -133.211 kJ/mol and -101.422
kJ/mol. These findings suggest that phytocompounds from Datura stramonium
may serve as potent inhibitors of EGFR-TK, offering promising therapeutic
potential for the treatment of various cancers.
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Pages:1-7
How to cite this article:
Pankaja Pandey, Priyanka Joshi, Shilpi Rawat, Subhash Chandra "Computational analysis identifies withastramonolide and kaempferol as highly potent compounds from <i>Datura stramonium</i> targeting EGFR-TK in non-small cell lung cancer (NSCLC)". International Journal of Botany Studies, Vol 9, Issue 10, 2024, Pages 1-7
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