Cytotoxic activity test of citrus mistletoe (Dendrophthoe glabrescens) leaves on breast cancer lines: in silico study -
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Abstract
This study aims investigate the potential of phytochemical compounds from citrus mistletoe leaves (Dendrophthoe glabrescens) leaves as anticancer candidates using an in silico approach. Phytocemical constituents identified by LC-MS and screened using Lipinski’s Rule of Five. Followed by Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) prediction using ProTox-3.0. The docking protocol was validated with root mean square deviation (RMSD) values of 1.80 Å for epidermal growth factor receptor (EGFR) (PDB ID: 1M17) and 0.69 Å for estrogen receptor-α (ER-α) (PDB ID: 1A52). Tenylidone exhibited the strongest binding affinity toward EGFR (-8.12 kcal/mol), followed by quercetin (−7.48 kcal/mol) and kaempferol (−7.43 kcal/mol). For estrogen receptor alpha, fisetin showed the strongest affinity among the tested D. glabrescens compounds (−8.21 kcal/mol), followed by nomelidine (−8.16 kcal/mol) and tenylidone (−7.95 kcal/mol). Kaempferol showed the most favorable predicted acute toxicity profile among the leading compounds, with an estimated LD50 of 3919 mg/kg and toxicity class 5. Overall, tenylidone and fisetin were prioritized for epidermal growth factor receptor and estrogen receptor alpha, respectively, while kaempferol showed a favorable predicted safety profile.
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