DFT and molecular docking investigations anthocyanidin to the human epidermal receptor-2 receptor (HER-2) in breast cancer

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

Pharmacy Reports ◽

10.51511/pr.17 ◽

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.

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

Pharmacy Reports ◽

10.51511/pr.19 ◽

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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Clinical correlation between Programmed Cell Death Ligand One (PD L-1) Expression, Tumor Infiltrating Lymphocytes (TILs) and pathological response of locally advanced Human Epidermal Receptor (HER 2) & Triple Negative (TN) Breast Cancer (BC) Egyptian patients undergoing neoadjuvant Therapy

European Journal of Cancer ◽

10.1016/s0959-8049(20)30722-x ◽

2020 ◽

Vol 138 ◽

pp. S73

Author(s):

E. Shash ◽

E. Khorshed ◽

A. Namour ◽

E.El Desouky ◽

A. Bahnassy ◽

...

Keyword(s):

Breast Cancer ◽

Triple Negative ◽

Locally Advanced ◽

Tumor Infiltrating Lymphocytes ◽

Pathological Response ◽

Clinical Correlation ◽

Egyptian Patients ◽

Her 2 ◽

Infiltrating Lymphocytes ◽

Human Epidermal Receptor

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Skrining Potensi Andrografolid dari Sambiloto (Andrographis paniculata (Burm F.) Ness.) sebagai Antikanker Payudara secara In Silico

Jurnal Farmasi Udayana ◽

10.24843/jfu.2017.v06.i01.p010 ◽

2017 ◽

pp. 50

Author(s):

N. P. L. Laksmiani ◽

M. I. Widiastari ◽

K. R. Reynaldi

Keyword(s):

Molecular Docking ◽

Focal Adhesion Kinase ◽

Focal Adhesion ◽

In Silico ◽

Andrographis Paniculata ◽

Her 2 ◽

Human Epidermal Receptor

Kandungan utama yang dimiliki oleh tanaman sambiloto (Andrographis paniculata (Burm. F.) Ness.) yaitu andrografolid merupakan senyawa golongan diterpen lakton yang diketahui memiliki berbagai aktivitas salah satunya sebagai antikanker. Salah satu penyebab terjadinya kanker payudara yaitu adanya ekspresi berlebih dari protein Human Epidermal Receptor-2 (HER-2) yang dapat menginduksi terjadinya dimerisasi dan autofosforilasi sehingga memicu terjadinya aktivasi Focal Adhesion Kinase (FAK) yang dapat mengakibatkan migrasi dan metastasis pada sel kanker payudara. Tujuan penelitian ini adalah untuk mengetahui mekanisme penghambatan ekspresi berlebih dari protein HER-2 oleh senyawa andrografolid secara in silico dengan menggunakan molecular docking. Metode in silico seperti molecular docking dilakukan dengan melalui beberapa tahapan seperti validasi metode, optimasi struktur senyawa andrografolid 3D, docking antara senyawa andrografolid teroptimasi dengan protein HER-2 yang mengacu pada parameter energi ikatan dimana semakin rendah nilai energi ikatan maka semakin kuat dan stabil ikatan yang terjadi antara senyawa andrografolid dengan protein HER-2

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MOLECULAR DOCKING AKTIVITAS ANTIKANKER DARI KUERSETIN TERHADAP KANKER PAYUDARA SECARA IN SILICO

Jurnal Kimia ◽

10.24843/jchem.2019.v13.i02.p09 ◽

2019 ◽

pp. 180

Author(s):

M. B. O. Rastini ◽

N. K. M. Giantari ◽

K. D. Adnyani ◽

N. P. L. Laksmiani

Keyword(s):

Breast Cancer ◽

Molecular Docking ◽

Bond Energy ◽

In Silico ◽

Flavonoid Compound ◽

Molecular Formula ◽

Mechanism Of Inhibition ◽

Her 2 ◽

In Silico Molecular Docking ◽

Native Ligand

Breast cancer can be initiated by either overexpression of HER-2 protein which can induce dimerization and autophosphorylation so that it triggers the activation of Focal Adhesion Kinase (FAK) resulting in migration and metastasis in breast cancer cells. Quercetin which has another name 3,5,7,3 ', 4'-pentahydroxyflavon with the molecular formula of (C15H10O7) is a flavonoid compound which is very widely found in nature. The purpose of this study was to determine the mechanism of inhibition of overexpression of HER-2 proteins by quercetin compounds by in silico molecular docking. In silico molecular docking was carried out in several stages namely method validation, optimization of 3D quercetin compound structure, docking between quercetin compounds optimized with HER-2 protein based on bond energy parameters the lower the bond energy the stronger and the more stable the bond is. The results of docking expressed by the binding energy of quercetin compounds with HER-2 protein are -8.24 kcal / mol, while the energy of the native ligand bond with HER-2 protein is -10.45 kcal / mol. The bonding energy shows that quercetin compounds have the potential as breast anticancer because they can modulate the overexpression of HER-2 proteins. Keywords: quercetin, breast cancer, HER-2, in silico

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Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents

Bioinformation ◽

10.6026/97320630016882 ◽

2020 ◽

Vol 16 (11) ◽

pp. 882

Author(s):

Khalid Hussain Wali Sait ◽

Keyword(s):

Breast Cancer ◽

Molecular Docking ◽

Anticancer Agents ◽

Reference Compound ◽

Docking Analysis ◽

High Affinity ◽

Zinc Database ◽

Her 2 ◽

Epidermal Growth ◽

Molecular Docking Analysis

The human epidermal growth factor (HER2) is a transmembrane receptor that is highly expressed in breast cancer and in different other cancers. Therefore, it is of interest to identify the new HER2 inhibitors from a selected 300 compounds in the ZINC database. The top two hit compounds (ZINC000014780728 (-11.0 kcal/mol) and ZINC000014762512 (-10.8 kcal/mol)) showed a high affinity with HER2 relative to the reference compound (lapatinib (-10.2 kcal/mol)) for further consideration.

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