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.

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

Jurnal Kimia ◽  
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

scholarly journals In-silico molecular docking analysis of some plant derived molecules for anti-inflammatory inhibitory activity

2021 ◽  
pp. 22-27
Author(s):  
L. Thamaraiselvi ◽  
T. Selvankumar ◽  
E.G. Wesely ◽  
N. Vinod Kumar
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Novel Drugs ◽  
In Silico Study ◽  
Low Toxicity ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
In Silico Molecular Docking ◽  
Oxide Synthase

Herbs are essential resources for drug discovery. However, numerous challenges stand in front of the scientific community to discover novel drugs from herbs. To explore the validation behind the precious knowledge of traditional medicine, we focused on achieving virtual screening to detect the potential medicines from the herbs.  Five bioactive compounds from known anti-inflammatory medicinal plants were examined through molecular docking against  cyclooxygenase-2 (COX-2) and inducible Nitric Oxide Synthase (iNOS), using AutoDock 4.2. The docking of selected ligands with COX-2 showed the binding energy varying from -6.15 Kcal/mol to ‑11.24 Kcal/mol. The docking energies of identified ligands with iNOS were generated ranges from -3.85kcal/mol to -6.99 kcal/mol.  Among the tested ligands, it was noted that 6 urs-12-en-24-oic acid showed the best binding energy than other compounds with the lowest binding energy and highest binding affinity with both anti-inflammatory target proteins COX-2 and iNOS. The in silico study validates the potential phytochemical compound of the medicinal herb that contribute to anti-inflammatory activity with low toxicity and minimal side effects.

scholarly journals Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer

2020 ◽  
Vol 2020 ◽  
pp. 1-12
Author(s):  
Oscar Herrera-Calderon ◽  
Andres F. Yepes-Pérez ◽  
Jorge Quintero-Saumeth ◽  
Juan Pedro Rojas-Armas ◽  
Miriam Palomino-Pacheco ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Dynamic ◽  
Cancer Progression ◽  
In Silico ◽  
Computational Study ◽  
Female Rats ◽  
Ligand Docking ◽  
Dynamic Simulations ◽  
In Silico Study ◽  
Egfr Receptors

Carvacrol is a phenol monoterpene found in aromatic plants specially in Lamiaceae family, which has been evaluated in an experimental model of breast cancer. However, any proposed mechanism based on its antitumor effect has not been reported. In our previous study, carvacrol showed a protective effect on 7,12-dimethylbenz[α]anthracene- (DMBA-) induced breast cancer in female rats. The main objective in this research was to evaluate by using in silico study the carvacrol on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR receptors involved in breast cancer progression by docking analysis, molecular dynamic, and drug-likeness evaluation. A multilevel computational study to evaluate the antitumor potential of carvacrol focusing on the main targets involved in the breast cancer was carried out. The in silico study starts with protein-ligand docking of carvacrol followed by ligand pathway calculations, molecular dynamic simulations, and molecular mechanics energies combined with the Poisson–Boltzmann (MM/PBSA) calculation of the free energy of binding for carvacrol. As result, the in silico study led to the identification of carvacrol with strong binding affinity on mTOR receptor. Additionally, in silico drug-likeness index for carvacrol showed a good predicted therapeutic profile of druggability. Our findings suggest that mTOR signaling pathway could be responsible for its preventive effect in the breast cancer.

scholarly journals The Treatment of Alzheimer’s Disease through Molecular Docking Studies using Phyltetralin against Kallikrein_6: A Bioinformatic Approach

2021 ◽  
Vol 9 (VI) ◽  
pp. 3992-3999
Author(s):  
Sarita Negi
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Receptor Protein ◽  
Mean Square ◽  
Mean Square Deviation ◽  
In Silico Study ◽  
Kallikrein 6

Alzheimer's disease (AD) is a neurodegenerative disease that generally begins leisurely and gets worse with time. Alzheimer’s disease (AD) dementia is the specific beginning of age-related declination of cognitive abilities and function, which eventually leads to death. Alzheimer’s disease (AD) is one of the neurodeteriorating disorders which is one of the mostcritical complications that our current health care system faces. The phenomenon of molecular docking has progressively become a strong tool in the field of pharmaceutical research including drug discovery. The aim of the presentin silico study was to inhibit the expression of KLK-6 (kallikrein-6) which is a target or receptor protein by its interaction with three distinct secondary metabolites for treating Alzheimer's disease (AD) through molecular docking. Methods: The in-silico study was based on molecular docking. Docking was executed amidst ligands- Quercetin (CID: 5280343), Ricinoleic Acid (CID: 643684), Phyltetralin (CID: 11223782), and the target or receptor protein Kallikrein-6 (PDB ID: 1LO6). The protein and the ligands were downloaded in the required format. Through PyRx, the ligands were virtually screened after importing them in the PyRx window. The results of PyRx and SwissADME were analyzed and the best ligand was finalized. Among the three, Phyltetralin was the best ligand contrary to KLK-6 having minimum binding energy and it was following Lipinski’s five rules along with 0 violations. Results: The final docking was carried out between Phyltetralin and KLK-6 through AutoDock Vina. The outcome showed 9 poses with distinct binding energy, RSMD LB (root mean square deviation lower bound) and RSMD UB (root mean square deviation upper bound). With the help of PyMOL which is an open-access tool for molecular visualization, the interaction amidst Phyltetralin and KLK-6 can be visualized. Conclusion: Based on this in silico study it can be concluded that KLK-6 (kallikrein-6) which is responsible for causing AD can be inhibited by ligand Phyltetralin and for the treatment of AD, phyltetralin might act as a potential drug. Thus, in future studies, Phyltetralin from natural sources can prevent Alzheimer's disease and can be proved as a promising and efficient drug for treating Alzheimer's disease.

scholarly journals In silico molecular docking of quercetin as anti-colorectal cancer agents by inhibiting LT4AH

2021 ◽  
Vol 1 (2) ◽  
pp. 16
Author(s):  
Made Agus Widiana Saputra ◽  
Anak Agung Istri Rani Mahaswari ◽  
Ni Ketut Sri Anggreni ◽  
Wahyu Nadi Eka Putri ◽  
Ni Putu Linda Laksmiani
Keyword(s):  
Colorectal Cancer ◽  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Malignant Neoplasm ◽  
Docking Method ◽  
Leukotriene A4 Hydrolase ◽  
Leukotriene A4 ◽  
In Silico Molecular Docking ◽  
Native Ligand

Colorectal cancer is a malignant neoplasm originating from the colon or rectum. Overexpression of leukotriene A4 hydrolase (LTA4H) increases the growth of HCT116 colon cancer cells, therefore, this enzyme becomes an attractive target for commercial drug bestatin. Meanwhile, quercetin is a member of flavonoids possessing a wide variety of anticancer. This study aimed to determine the potential of quercetin as anti-colorectal cancer by inhibiting LTA4H through in silico molecular docking. The docking process involved optimizing quercetin structure, preparing LTA4H protein (PDB ID: 3U9W), validating the molecular docking method, and docking quercetin and bestatin on LTA4H. The binding energy of quercetin to LTA4H was -9.57 kcal/mol, while 28P native ligand and bestatin yielded -10.22 kcal/mol and -9.10 kcal/mol, respectively. Based on the binding energy value, quercetin has a potential inhibitory against the LTA4H.

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