Pharmacotherapeutics and Molecular Mechanism of Phytochemicals in Alleviating Hormone-Responsive Breast Cancer

Published on Apr 4, 2019in Oxidative Medicine and Cellular Longevity4.87
· DOI :10.1155/2019/5189490
Shailima Rampogu7
Estimated H-index: 7
(Gyeongsang National University),
Chanin Park8
Estimated H-index: 8
(Gyeongsang National University)
+ 11 AuthorsKeun Woo Lee30
Estimated H-index: 30
(Gyeongsang National University)
Breast cancer (BC) is the leading cause of death among women worldwide devoid of effective treatment. It is therefore important to develop agents that can reverse, reduce, or slow the growth of BC. The use of natural products as chemopreventive agents provides enormous advantages. The aim of the current investigation is to determine the efficacy of the phytochemicals against BC along with the approved drugs to screen the most desirable and effective phytocompound. In the current study, 36 phytochemicals have been evaluated against aromatase to identify the potential candidate drug along with the approved drugs employing the Cdocker module accessible on the Discovery Studio (DS) v4.5 and thereafter analysing the stability of the protein ligand complex using GROningen MAchine for Chemical Simulations v5.0.6 (GROMACS). Additionally, these compounds were assessed for the inhibitory features employing the structure-based pharmacophore (SBP). The Cdocker protocol available with the DS has computed higher dock scores for the phytochemicals complemented by lower binding energies. The top-ranked compounds that have anchored with key residues located at the binding pocket of the protein were subjected to molecular dynamics (MD) simulations employing GROMACS. The resultant findings reveal the stability of the protein backbone and further guide to comprehend on the involvement of key residues Phe134, Val370, and Met374 that mechanistically inhibit BC. Among 36 compounds, curcumin, capsaicin, rosmarinic acid, and 6-shogaol have emerged as promising phytochemicals conferred with the highest Cdocker interaction energy, key residue interactions, stable MD results than reference drugs, and imbibing the key inhibitory features. Taken together, the current study illuminates the use of natural compounds as potential drugs against BC. Additionally, these compounds could also serve as scaffolds in designing and development of new drugs.
  • References (56)
  • Citations (0)
#1Shailima Rampogu (Gyeongsang National University)H-Index: 7
#2Ayoung Baek (Gyeongsang National University)H-Index: 7
Last.Keun Woo Lee (Gyeongsang National University)H-Index: 30
view all 4 authors...
12 CitationsSource
#1Jay MehtaH-Index: 1
#2Srujana RayalamH-Index: 20
Last.Xinyu WangH-Index: 1
view all 3 authors...
4 CitationsSource
#1Ilaria Liguori (University of Naples Federico II)H-Index: 5
#2Gennaro Russo (University of Naples Federico II)H-Index: 27
Last.Pasquale Abete (University of Naples Federico II)H-Index: 29
view all 11 authors...
119 CitationsSource
#1Ibrahim Tumen (Bartın University)H-Index: 12
#2Esra Küpeli Akkol (Gazi University)H-Index: 23
Last.Mehmet Kurtca (Bartın University)H-Index: 1
view all 5 authors...
7 CitationsSource
#1Dina Johar (UM: University of Manitoba)H-Index: 6
#2Ahmed MaherH-Index: 2
Last.Samy Zaky (Al-Azhar University)H-Index: 2
view all 9 authors...
2 CitationsSource
#1Samuel W. Brady (UofU: University of Utah)H-Index: 1
#2Jasmine A. McQuerry (UofU: University of Utah)H-Index: 3
Last.Andrea H. BildH-Index: 27
view all 28 authors...
24 CitationsSource
#1Buyadaa Oyunchimeg (Hanyang University)H-Index: 1
#2Jung Hye Hwang (Hanyang University)H-Index: 4
Last.Dongwoon Han (Hanyang University)H-Index: 3
view all 5 authors...
9 CitationsSource
#1Raj Kumar (Gyeongsang National University)H-Index: 5
#2Rohit Bavi (Gyeongsang National University)H-Index: 4
Last.Keun Woo Lee (Gyeongsang National University)H-Index: 30
view all 8 authors...
7 CitationsSource
#1Amit Kumar Singh (Jeju National University)H-Index: 4
#2Neelesh Sharma (Sher-e-Kashmir University of Agricultural Sciences and Technology)H-Index: 14
Last.Dong Kee Jeong (Jeju National University)H-Index: 12
view all 5 authors...
33 CitationsSource
43 CitationsSource
Cited By0
View next paperStructure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer