ANTICANCER POTENTIAL OF ISOLATED PHYTOCHEMICALS FROM TERMINALIA BELLERICA AGAINST BREAST CANCER: IN SILICO MOLECULAR DOCKING APPROACH.

2017 ◽  
pp. 1763-1771
Author(s):  
Nishan Chakrabarty
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
In Silico ◽  
Terminalia Bellerica ◽  
Docking Approach ◽  
In Silico Molecular Docking

scholarly journals In silico study of lutein as anti-HER-2 receptors in breast cancer treatment

2021 ◽  
Vol 1 (1) ◽  
pp. 17
Author(s):  
Ni Ketut Nitya Cahyani ◽  
Wahyu Nadi Eka Putri ◽  
I Kadek Diva Dwivayana ◽  
Ni Putu Dinda Mirayanti ◽  
Ni Putu Linda Laksmiani
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Binding Energy ◽  
Cancer Progression ◽  
In Silico ◽  
Mechanism Of Inhibition ◽  
Docking Protocol ◽  
In Silico Study ◽  
Her 2 ◽  
In Silico Molecular Docking

Human Epidermal Receptor-2 (HER-2) overexpression is implicated in breast cancer progression; thus, HER-2 is widely used as the target of anticancer therapy. Lapatinib is a drug widely used to inhibit the HER-2 receptor and tyrosine kinase; however, it develops drug resistance. Lutein is promising to be developed as breast cancer therapy. This study aims to determine the mechanism of inhibition of HER-2 receptor overexpression by lutein in silico. Molecular docking was carried out by optimizing the lutein and lapatinib, preparing of protein target HER-2 (PDB ID 3PP0), validating of molecular docking protocol, and docking of lutein and lapatinib on HER-2. The study resulted in the binding energy of -12.37 kcal/mol, while the binding energy of the native ligand and lapatinib to HER-2 was -10.43 kcal/mol and -12.25 kcal/mol, respectively. The binding energy showed that lutein has potential as breast anticancer suggested from the stronger affinity to HER2.

scholarly journals The potency of alpha-humulene as HER-2 inhibitor by molecular docking

2022 ◽  
Vol 2 (1) ◽  
pp. 19
Author(s):  
I Made Harimbawa Putra ◽  
I Putu Ari Anggara Catur Pratama ◽  
Komang Dian Aditya Putra ◽  
G. A. Desya Pradnyaswari ◽  
Ni Putu Linda Laksmiani
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Van Der Waals ◽  
Electrostatic Energy ◽  
Protein Preparation ◽  
Her 2 ◽  
In Silico Molecular Docking

HER-2 overexpression is present in approximately 20% of breast cancer. This research aims to study the interactions of α-humulene to HER-2 protein by using in silico molecular docking. The experiment was carried out by HER-2 protein preparation (PDB ID 3PP0), docking validation, α-humulene optimization, and α-humulene docking. The results showed that α-humulene had binding energy of -7.50 kcal/mol, Van der Waals binding energy of -7.48 kcal/mol, and electrostatic energy of -0.02 kcal/mol. α-Humulene is potential as anti-breast cancer towards HER-2 in silico.

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