TY - JOUR
T1 - Dietary flavonoids against various breast cancer subtypes
T2 - A molecular docking study
AU - Widowati, Wahyu
AU - Jasaputra, Diana Krisanti
AU - Heriady, Yusuf
AU - Faried, Ahmad
AU - Rizal, Rizal
AU - Widodo, Wahyu Setia
AU - Wibowo, Satrio Haryo Benowo
AU - Kusuma, Hanna Sari W.
AU - Girsang, Ermi
AU - Nyoman Ehrich Lister, I.
N1 - Funding Information:
Acknowledgements: This research was funded by the Ministry of Research, Technology and Higher Education of the Republic of Indonesia and for research grant 2019 (Penelitian Dasar Unggulan Perguruan Tinggi). We are thankful to Hanna Sari W Kusuma, Ubaydillah Zedd Munshy, Ika Adhani Sholihah, Dwi Surya Artie, Dewani Tediana Yusepany, Rr. Anisa Siwianti, Riyani Lestari from Aretha Medika Utama Biomolecular and Biomedical Research Center, Bandung, Indonesia for their valuable assistance.
Publisher Copyright:
© 2019 Science Society of Thailand under Royal Patronage. All rights reserved.
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
KW - Antineoplastic agents
KW - Breast neoplasms
KW - Diet
KW - Flavonoids
KW - Molecular docking simulation
UR - http://www.scopus.com/inward/record.url?scp=85078061430&partnerID=8YFLogxK
U2 - 10.2306/scienceasia1513-1874.2019.45.452
DO - 10.2306/scienceasia1513-1874.2019.45.452
M3 - Article
AN - SCOPUS:85078061430
SN - 1513-1874
VL - 45
SP - 452
EP - 457
JO - ScienceAsia
JF - ScienceAsia
IS - 5
ER -
