Identification of Allium cepa compounds as Promising Inhibitors against Lung Cancer: An in-Silico Study
Abstract
Background: Lung cancer is one of the primary causes of cancer-related deaths, and treatment options for advanced-stage disease remain restricted. Overexpression of the epidermal growth factor receptor (EGFR) has been linked to the development of certain cancers. Double-mutated EGFR is an important oncogenic protein in many lung cancer instances. Allium cepa, a common condiment herb, is known for its medical and pharmacological benefits.
Methods: The bioactive compound of A. cepa was obtained from the LOTUS database in ‘sdf’ format, and then converted into ‘pdbqt’ format. The prepared compounds library was screened against the double-mutated EGFR using the insilico tool PyRx 0.8 to determine the binding conformations with the lowest binding energies.
Result: Eighteen compounds were found to strongly bind with the EGFR protein and have lower binding energy than the cocrystal ligand, with the top five hits being LTS0258243, LTS0042303, LTS0058192, LTS0104946, and LTS0145270. The Asn842, Asp855, Lys745, Met790, Gln791, Leu792, Met793, Ala743, Leu844, Leu718, Val726, Thr854, and Phe723 residues of EGFR were important in binding to these hit compounds. In addition, these compounds have good drug-like properties.
Conclusion: The compounds LTS0258243, LTS0042303, LTS0058192, LTS0104946, and LTS0145270 can be used as EGFR inhibitors to manage lung cancer. However, additional experimental studies are required to validate these compounds as EGFR inhibitors.
Keywords: Lung cancer, EGFR, Allium cepa, bioactive compounds, virtual screening
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DOI: http://dx.doi.org/10.62940/als.v12i1.3595
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