Boesenbergia pandurata as Anti-breast Cancer: Molecular Docking and ADMET Study

2021 ◽  
Vol 19 ◽  
Author(s):  
Mohammad Rizki Fadhil Pratama ◽  
Ersanda Nurma Praditapuspa ◽  
Dini Kesuma ◽  
Hadi Poerwono ◽  
Tri Widiandani ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Crucial Role ◽  
Pharmacological Activities ◽  
Docking Score ◽  
Receptor Interactions ◽  
Further Development ◽  
Cancer Activity

Background: Boesenbergia pandurata or fingerroot is known to have various pharmacological activities, including anticancer. Extracts from these plants are known to inhibit the growth of cancer cells, including breast cancer. Anti-breast cancer activity is significantly influenced by the inhibition of two receptors: ER-α and HER2. However, it is unknown which metabolites of B. pandurata play the most crucial role in their anticancer activity Objective: This study aimed to determine the metabolites of B. pandurata with the best potential as ER-α and HER2 inhibitors. Method: The method used was molecular docking of several B. pandurata metabolites to ER-α and HER2 receptors, followed by an ADMET study of several metabolites with the best docking results. Results: The docking results showed eight metabolites with the best docking results for the two receptors based on the docking score and ligand-receptor interactions. Of these eight compounds, compounds 11 ((2S)-7,8-dihydro-5-hydroxy-2-methyl-2-(4''-methyl-3''-pentenyl)-8-phenyl-2H,6H-benzo(1,2-b-5,4-b')dipyran-6-one) and 34 (geranyl-2,4-dihydroxy-6-phenethylbenzoate) showed the potential to inhibit both receptors. Both ADMET profiles also show mixed results but still allow for further development Conclusion: In conclusion, the metabolites of B. pandurata, especially compounds 11 and 34, can be developed as anti-breast cancer through the inhibition of ER-α and HER2.

scholarly journals Studi Docking Molekular Senyawa Turunan Kuinolin Terhadap Reseptor Estrogen-?

2016 ◽  
Vol 2 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Mohammad Rizki Fadhil Pratama
Keyword(s):  
Breast Cancer ◽  
Free Energy ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Potent Inhibitor ◽  
Quinoline Derivative ◽  
Quinoline Derivatives ◽  
Main Target

Estrogen-a (ER-a) is the main target for ER + therapy. Inhibition of ER-a is known to slow the proliferation of ER + breast cancer cells. Quinoline derivatives are known to have anticancer activity by inhibiting several types of receptors. It is not known whether quinoline can inhibit ER-a. This study aims to determine the interaction between ER-a with quinoline derivative compounds. Molecular docking of ER-a showed that quinine gave the most negative bond-free energy and the smallest inhibition constant, respectively -8.73 kcal/mol and 0.398 �M. These results provide predictions that quinine has activity as an ER-a inhibitor and has the potential to be developed in the treatment of ER + breast cancer. However, the affinity shown by quinine was lower than that of 4-hydroxytamoxifen, a potent inhibitor of ER-a.

Synthesis and Anticancer Activity of 9-O-Pyrazole Alkyl Substituted Berberine Derivatives

2019 ◽  
Vol 18 (11) ◽  
pp. 1639-1648 ◽  
Author(s):  
Daipeng Xiao ◽  
Fen He ◽  
Dongming Peng ◽  
Min Zou ◽  
Junying Peng ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Human Lung Cancer ◽  
Drug Candidate ◽  
Molecular Docking Study ◽  
Protective Function ◽  
Anti Cancer ◽  
Cancer Activity

Background: Berberine (BBR), an isoquinoline plant alkaloid isolated from plants such as Coptis chinensis and Hydrastis canadensis, own multiple pharmacological activities. Objective: In this study, seven BBR derivatives were synthesized and their anticancer activity against HeLa cervical and A549 human lung cancer cell lines were evaluated in vitro. Methods: The anti-cancer activity was measured by MTT assay, and apoptosis was demonstrated by the annexin V-FITC/PI staining assay. The intracellular oxidative stress was investigated through DCFH-DA assay. The molecular docking study was carried out in molecular operating environment (MOE). Results: Compound B3 and B5 showed enhanced anti-cancer activity compared with BBR, the IC50 for compound B3 and B5 were significantly lower than BBR, and compound B3 at the concentration of 64 or 128 µM induced apoptosis in HeLa and A549 cell lines. The reactive oxygen species (ROS) was generated in both cell lines when treated with 100 µM of all the compounds, and compound B3 and B5 induced higher activity in the generation of ROS, while compound B3 exhibited the highest activity, these results are in accordance with the cytotoxicity results, indicating the cytotoxicity were mostly generated from the oxidative stress. In addition, molecular docking analysis showed that compound B3 had the greatest affinity with Hsp90. Upon binding, the protective function of Hsp90 was lost, which might explain its higher cytotoxicity from molecular interaction aspect. Conclusion: All the results demonstrated that compound B3 and B5 showed significantly higher anti-cancer ability than BBR, and compound B3 is a promising anticancer drug candidate.

scholarly journals Anticancer activity of uncaria gambir roxb on T47D breast cancer cells

2019 ◽  
Vol 1317 ◽  
pp. 012106
Author(s):  
Siti Syarifah ◽  
Tri Widyawati ◽  
Dwi Rita Anggraini ◽  
Arlinda Sari Wahyuni ◽  
Mutiara Indah Sari
Keyword(s):  
Breast Cancer ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Breast Cancer Cells

Novel 3-fluoro-4-morpholinoaniline derivatives: Synthesis and assessment of anti-cancer activity in breast cancer cells

2021 ◽  
pp. 132127
Author(s):  
Namita A. More ◽  
Nitin L. Jadhao ◽  
Rohan J. Meshram ◽  
Prajkta Tambe ◽  
Rajesh A. Salve ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Anti Cancer ◽  
Cancer Activity

Mechanistic Study on Thymoquinone Conjugated ZnO Nanoparticles Mediated Cytotoxicity and Anticancer Activity in Triple Negative Breast Cancer Cells

2021 ◽  
Vol 21 ◽  
Author(s):  
Sampath K. Banupriya ◽  
Krishnamoorthy Kavithaa ◽  
Arumugam Poornima ◽  
Sundaravadivelu Sumathi
Keyword(s):  
Breast Cancer ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Triple Negative Breast Cancer ◽  
Zno Nanoparticles ◽  
Breast Cancer Cells ◽  
Triple Negative ◽  
Molecular Techniques ◽  
Mechanistic Study ◽  
Spectroscopic Techniques

Background: In the current era, development of molecular techniques involves nanotechniques and the synthesis of nanoparticles is considered as the preferred field in nanotechnology. Objective: The aim of the present work is to analyze the anticancer activity of the thymoquinone conjugated ZnO nanoparticles and to understand its mechanism of action in triple negative breast cancer cell line MDA-MB-231. Methods: Zinc Oxide (ZnO) nanoparticles have extensive applications and it was synthesized using a chemical precipitation method. Thymoquinone (TQ) is the major bioactive component of the seeds of Nigella sativa. Synthesized nanoparticles were characterized using various spectroscopic techniques. Thymoquinone coated nanoparticles were checked for its efficiency. The cytotoxicity of ZnO, TQ and TQ conjugated ZnO nanoparticles against MDA-MB-231. Colony forming and cell migration assay were performed to measure the proliferative competence of the breast cancer cells on exposure to nanoparticles. The mechanism of apoptosis was probed by assessing MMP, interplay between ER stress and ROS. Results: The results of the characterization techniques confirmed the particles synthesized were ZnO and TQ-ZnO nanoparticles. pH dependent release of the compound was observed. Anti-proliferative effect that impairs the formation of colony was found to be enhanced in cells exposed to combined treatment with the nanoconjugate. Conclusion: Hence, the TQ conjugated ZnO nanoparticles can act as an efficient carrier for drug delivery at the target site in TNBC cells.

scholarly journals Biomimetic synthesis of silver nanoparticles from Streptomyces atrovirens and their potential anticancer activity against human breast cancer cells

2017 ◽  
Vol 11 (8) ◽  
pp. 965-972 ◽  
Author(s):  
Ramasamy Subbaiya ◽  
Muthupandian Saravanan ◽  
Andavar Raja Priya ◽  
Konathala Ravi Shankar ◽  
Masilamani Selvam ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Silver Nanoparticles ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Human Breast Cancer ◽  
Breast Cancer Cells ◽  
Biomimetic Synthesis ◽  
Human Breast Cancer Cells ◽  
Human Breast

scholarly journals Mummy Induces Apoptosis Through Inhibiting of Epithelial-Mesenchymal Transition (EMT) in Human Breast Cancer Cells

2020 ◽  
Vol 9 ◽  
pp. 1812
Author(s):  
Solmaz Rahmani Barouji ◽  
Arman Shahabi ◽  
Mohammadali Torbati ◽  
Seyyed Mohammad Bagher Fazljou ◽  
Ahmad Yari Khosroushahi
Keyword(s):  
Breast Cancer ◽  
Gene Expression ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Epithelial Mesenchymal Transition ◽  
Control Group ◽  
Mrna Levels ◽  
Mesenchymal Transition ◽  
Mcf 7

Background: Mummy (Iranian pure shilajit) is a remedy with possessing anti-inflammatory, antioxidant and anticancer activities. This study aimed to examine mummy effects on epithelial-mesenchymal transition (EMT) and invasiveness of MCF-7 and MDA-MB-231 breast cancer (BC) cell lines with underlying its mechanism. Materials and Methods: The dose-dependent inhibitory effect of the mummy on cell proliferation in vitro was determined using the MTT assay.  Flow cytometry and 4’,6-diamidino-2-phenylindole dihydrochloride staining were respectively used for quantitative and qualitative analysis of cellular apoptosis, and gene expression analysis was conducted using real-time PCR. Results: MDA-MB-231 showed more sensitivity than the MCF-7 cell line to the anticancer activity of mummy, while mummy did not exhibit significant cell cytotoxicity against human normal cells (MCF-10A). The gene expression profile demonstrated a significant decrease in TGF-β1, TGF-βR1, TWIST1, NOTCH1, CTNNB1, SRC along with an increase in E-cadherin mRNA levels in mummy treated cells compared to the untreated control group (P≤0.05). Conclusion: Mummy triggers inhibition of EMT and metastasis in breast cancer cells mainly through the downregulation of TGFβ1 activity, and more studies required to find its specific anticancer activity with details. [GMJ.2020;9:e1812]

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