Dietary flavonoids against various breast cancer subtypes: a molecular docking study

Abstract

Breast cancer is female most frequent diagnosed cancer and the leading cause of cancer death. The consumption of dietary flavonoids is reported to cause significant breast cancer risk reduction. In vitro studies often used aglycone flavonoids rather than its conjugated form that actually present in human body. Thus its mechanism against breast cancer has not been elucidated completely. The present study aimed to investigate the possible mechanism of dietary flavonoids against breast cancer by in silico study. Conjugated flavonoids were docked to ER (estrogen receptor), HER2 (human epidermal growth factor receptor 2) and EGFR (epidermal growth factor receptor) kinase domains. The molecular docking of 22 flavonoid conjugates towards EGFR and HER2 kinase domain, and ER was successfully performed. Potential binders to proteins: epicatechin conjugates to ER (−8.7 kcal/mol), isoflavone conjugates to HER2 kinase domain (−10.7 kcal/mol), and epigallocatechin and epicatechin conjugates to EGFR kinase domain (−9.2 kcal/mol), were suggested. Supported by other studies, conjugated flavonoids may exert similar inhibitory and agonistic properties to their parent flavonoids. Taken together, the present study showed possible effects of dietary flavonoids against various breast cancer subtypes.

Naturally Occurring Functional Ingredient from Filamentous Thermophilic Cyanobacterium Leptolyngbya sp. KC45: Phytochemical Characterizations and Their Multiple Bioactivities

“…Table 3 shows the comparison of identified compounds with previous studies [ 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 , 77 , 78 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 , 91 ,…”

In-vitro antiproliferative efficacy of Abrus precatorius seed extracts on cervical carcinoma

“…Our in-silico investigations revealed that tannic acid showed the maximum binding energy against HER2 receptor and GCR compared to the standard (doxorubicin). Moreover, the literature cites the association of other important compounds like tangeretin, wogonin, quercetin, and other flavonoids that have shown lesser binding affinities with GCR and HER2 45 , 46 .…”

In Vitro Antioxidant and Antiproliferative Efficacy of Abrus precatorius Seed Extracts On Hep2c Cells and Its Inhibitory Efficacy With Receptors Of Cervical Carcinoma

“…In this study, tannic acid (TA) has shown maximum binding energy against Her2 receptor rather than the standard drug doxorubicin. As far as the previous studies were concerned compounds like Tangeretin, wogonin, quercetin, and other avonoids have shown less binding energy to the GC and Her2 receptor with respect to present studies [24,25].…”