scholarly journals Bioguided Fractionation of Local Plants against Matrix Metalloproteinase9 and Its Cytotoxicity against Breast Cancer Cell Models: In Silico and In Vitro Study

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4691
Author(s):  
Maywan Hariono ◽  
Rollando Rollando ◽  
Jasson Karamoy ◽  
Pandu Hariyono ◽  
M. Atmono ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Crude Extract ◽  
In Silico ◽  
Metastatic Cancer ◽  
In Vitro Study ◽  
T47d Cell ◽  
Ageratum Conyzoides ◽  
Local Plants ◽  
Cancer Agent

Matrix metalloproteinase9 (MMP9) is known to be highly expressed during metastatic cancer where most known potential inhibitors failed in the clinical trials. This study aims to select local plants in our state, as anti-breast cancer agent with hemopexin-like domain of MMP9 (PEX9) as the selective protein target. In silico screening for PEX9 inhibitors was performed from our in house-natural compound database to identify the plants. The selected plants were extracted using methanol and then a step-by-step in vitro screening against MMP9 was performed from its crude extract, partitions until fractions using FRET-based assay. The partitions were obtained by performing liquid–liquid extraction on the methanol extract using n-hexane, ethylacetate, n-butanol, and water representing nonpolar to polar solvents. The fractions were made from the selected partition, which demonstrated the best inhibition percentage toward MMP9, using column chromatography. Of the 200 compounds screened, 20 compounds that scored the binding affinity −11.2 to −8.1 kcal/mol toward PEX9 were selected as top hits. The binding of these hits were thoroughly investigated and linked to the plants which they were reported to be isolated from. Six of the eight crude extracts demonstrated inhibition toward MMP9 with the IC50 24 to 823 µg/mL. The partitions (1 mg/mL) of Ageratum conyzoides aerial parts and Ixora coccinea leaves showed inhibition 94% and 96%, whereas their fractions showed IC50 43 and 116 µg/mL, respectively toward MMP9. Using MTT assay, the crude extract of Ageratum exhibited IC50 22 and 229 µg/mL against 4T1 and T47D cell proliferations, respectively with a high safety index concluding its potential anti-breast cancer from herbal.

scholarly journals Bioguided Fractionation of Local Plants against Matrix Metalloproteinase9 and Its Cytotoxicity against Breast Cancer Cell Models: In Silico and In Vitro Study (Part II)

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1464
Author(s):  
Maywan Hariono ◽  
Rollando Rollando ◽  
I Yoga ◽  
Abraham Harjono ◽  
Alfonsus Suryodanindro ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Catalytic Domain ◽  
In Vitro Study ◽  
Docking Study ◽  
Dioctyl Phthalate ◽  
Ageratum Conyzoides ◽  
Molecular Docking Study ◽  
Aerial Parts ◽  
Local Plants

In our previous work, the partitions (1 mg/mL) of Ageratum conyzoides (AC) aerial parts and Ixora coccinea (IC) leaves showed inhibitions of 94% and 96%, respectively, whereas their fractions showed IC50 43 and 116 µg/mL, respectively, toward Matrix Metalloproteinase9 (MMP9), an enzyme that catalyzes a proteolysis of extracellular matrix. In this present study, we performed IC50 determinations for AC n-hexane, IC n-hexane, and IC ethylacetate partitions, followed by the cytotoxicity study of individual partitions against MDA-MB-231, 4T1, T47D, MCF7, and Vero cell lines. Successive fractionations from AC n-hexane and IC ethylacetate partitions led to the isolation of two compounds, oxytetracycline (OTC) and dioctyl phthalate (DOP). The result showed that AC n-hexane, IC n-hexane, and IC ethylacetate partitions inhibit MMP9 with their respective IC50 as follows: 246.1 µg/mL, 5.66 µg/mL, and 2.75 × 10−2 µg/mL. Toward MDA-MB-231, 4T1, T47D, and MCF7, AC n-hexane demonstrated IC50 2.05, 265, 109.70, and 2.11 µg/mL, respectively, whereas IC ethylacetate showed IC50 1.92, 57.5, 371.5, and 2.01 µg/mL, respectively. The inhibitions toward MMP9 by OTC were indicated by its IC50 18.69 µM, whereas DOP was inactive. A molecular docking study suggested that OTC prefers to bind to PEX9 rather than its catalytic domain. Against 4T1, OTC showed inhibition with IC50 414.20 µM. In conclusion, this study furtherly supports the previous finding that AC and IC are two herbals with potential to be developed as triple-negative anti-breast cancer agents.

scholarly journals Characterization of Breast Cancer Radiofrequency Ablation Assisted with Magnetic Nanoparticles: <i>In Silico and in Vitro Study</i>

2016 ◽  
Vol 08 (01) ◽  
pp. 1-7
Author(s):  
Silverio Soto Alvarez ◽  
Lidia Flor E. Huerta ◽  
Alma Verónica Vargas ◽  
Jaime López ◽  
Jesus Gabriel Silva ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Radiofrequency Ablation ◽  
Magnetic Nanoparticles ◽  
In Silico ◽  
In Vitro Study ◽  
Vitro Study

scholarly journals Aktivitas Sitotoksik Fraksi Alkaloid Kulit Batang dan Buah Attarasa (Litsea cubeba Lour.) terhadap Sel Kanker Payudara T47D

2018 ◽  
Vol 1 (3) ◽  
pp. 052-055
Author(s):  
Aminah Dalimunthe ◽  
Poppy Anjelisa Zaitun Hasibuan ◽  
Jansen Silalahi ◽  
Denny Satria
Keyword(s):  
Breast Cancer ◽  
Cytotoxic Activity ◽  
In Vitro Study ◽  
Ethanol Extract ◽  
T47d Cell ◽  
Chloroform Fraction ◽  
Anticancer Activities ◽  
Litsea Cubeba ◽  
Alkaloid Fraction

Kanker payudara adalah salah satu jenis dari kanker yang banyak menyerang wanita selain kanker mulut rahim. Tingginya angka kejadian dan resistensi agen kemoterapi menyebabkan perlu dilakukan pencarian bahan alam dengan aktivitas antikanker. Penggunaan bahan alam diharapkan dapat mengatasi resistensi dan efek samping yang terjadi ketika digunakan kemoterapi konvensional. Tujuan penelitian ini untuk mengetahui aktivitas antikanker fraksi kloroform (alkaloid) kulit batang dan buah attarasa pada sel T47D. Ekstrak etanol diekstraksi dengan cara maserasi dan difraksinasi dengan n-heksana dan kloroform pada pH 3, 7, 9. Pengujian sitotoksik secara in vitro menggunakan metode MTT yang kemudian dianalisis menggunakan SPSS 21. Hasil uji sitotoksik (IC50) yang diperoleh setelah pemberian fraksi alkaloid kulit batang dan buah attarasa pH 7 dan 9 adalah sebesar 46,60 ± 0,19; 123,01 ± 14,63 dan 35,89 ± 1,04; dan 98,31 ± 2,51 µg/mL. Fraksi alkaloid kulit batang dan buah attarasa bersifat sitotoksik terhadap sel kanker payudara T47D.   Breast cancer is one type of cancer that attacks many women in addition to cervical cancer. The high incidence and resistance of chemotherapy agents causes the need to search for natural products  with anticancer activities. The use of natural product is expected to overcome resistance and side effects that occur when used conventional chemotherapy.  This research aimed to evaluate the anti-cancer activity of chloroform fraction (alkaloid) from cortex and Fructus of Attarasa on T47D cell. The ethanol extract was prepared by maceration method and then fractionated using n-hexane and chloroform at pH 3, 7, and 9. In vitro study of cytotoxic activity was performed using MTT method, then analyzed using  SPSS 21. The IC50 values of cytotoxic activity of alkaloid fraction from cortex and Fructus of Attarasa at pH 7 dan 9 were 46.60 ± 0.19; 123.01 ± 14.63 and 35.89 ± 1.04; dan 98.31 ± 2.51 µg/mL. Alkaloid fraction from cortex skin and Fructus of Attarasa has cytotoxic activity on Breast Cancer T47D Cell

Acetate Kinase (AcK) is Essential for Microbial Growth and Betel-derived Compounds Potentially Target AcK, PhoP and MDR Proteins in M. tuberculosis, V. cholerae and Pathogenic E. coli: An in silico and in vitro Study

2019 ◽  
Vol 18 (31) ◽  
pp. 2731-2740 ◽  
Author(s):  
Sandeep Tiwari ◽  
Debmalya Barh ◽  
M. Imchen ◽  
Eswar Rao ◽  
Ranjith K. Kumavath ◽  
...  
Keyword(s):  
Broad Spectrum ◽  
In Silico ◽  
Pathogenic Bacteria ◽  
In Vitro Study ◽  
Docking Studies ◽  
Acetate Kinase ◽  
E Coli ◽  
Pathogenic Escherichia Coli ◽  
Novel Target

Background: Mycobacterium tuberculosis, Vibrio cholerae, and pathogenic Escherichia coli are global concerns for public health. The emergence of multi-drug resistant (MDR) strains of these pathogens is creating additional challenges in controlling infections caused by these deadly bacteria. Recently, we reported that Acetate kinase (AcK) could be a broad-spectrum novel target in several bacteria including these pathogens. Methods: Here, using in silico and in vitro approaches we show that (i) AcK is an essential protein in pathogenic bacteria; (ii) natural compounds Chlorogenic acid and Pinoresinol from Piper betel and Piperidine derivative compound 6-oxopiperidine-3-carboxylic acid inhibit the growth of pathogenic E. coli and M. tuberculosis by targeting AcK with equal or higher efficacy than the currently used antibiotics; (iii) molecular modeling and docking studies show interactions between inhibitors and AcK that correlate with the experimental results; (iv) these compounds are highly effective even on MDR strains of these pathogens; (v) further, the compounds may also target bacterial two-component system proteins that help bacteria in expressing the genes related to drug resistance and virulence; and (vi) finally, all the tested compounds are predicted to have drug-like properties. Results and Conclusion: Suggesting that, these Piper betel derived compounds may be further tested for developing a novel class of broad-spectrum drugs against various common and MDR pathogens.

Design, Synthesis, In Vitro and In Silico Studies of Some Novel Triazoles as Anticancer Agents for Breast Cancer

2021 ◽  
pp. 131198
Author(s):  
Derya Osmaniye ◽  
Begum Nurpelin Saglik ◽  
Serkan Levent ◽  
Sinem Ilgın ◽  
Yusuf Ozkay ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Anticancer Agents ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies

scholarly journals Potential Anticancer Lipoxygenase Inhibitors from the Red Sea-Derived Brown Algae Sargassum cinereum: An In-Silico-Supported In-Vitro Study

Antibiotics ◽  
2021 ◽  
Vol 10 (4) ◽  
pp. 416
Author(s):  
Sami I. Alzarea ◽  
Abeer H. Elmaidomy ◽  
Hani Saber ◽  
Arafa Musa ◽  
Mohammad M. Al-Sanea ◽  
...  
Keyword(s):  
Red Sea ◽  
Antiproliferative Activity ◽  
Inhibitory Activity ◽  
Brown Algae ◽  
In Silico ◽  
Active Sites ◽  
In Vitro Study ◽  
Lipoxygenase Inhibitors ◽  
Phytochemical Investigation

LC-MS-assisted metabolomic profiling of the Red Sea-derived brown algae Sargassum cinereum “Sargassaceae” dereplicated eleven compounds 1–11. Further phytochemical investigation afforded two new aryl cresol 12–13, along with eight known compounds 14–21. Both new metabolites, along with 19, showed moderate in vitro antiproliferative activity against HepG2, MCF-7, and Caco-2. Pharmacophore-based virtual screening suggested both 5-LOX and 15-LOX as the most probable target linked to their observed antiproliferative activity. The in vitro enzyme assays revealed 12 and 13 were able to inhibit 5-LOX more preferentially than 15-LOX, while 19 showed a convergent inhibitory activity toward both enzymes. Further in-depth in silico investigation revealed the molecular interactions inside both enzymes’ active sites and explained the varying inhibitory activity for 12 and 13 toward 5-LOX and 15-LOX.

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