scholarly journals Studi In Silico, Sintesis, dan Uji Sitotoksik Senyawa P-Metoksi Kalkon terhadap Sel Kanker Payudara MCF-7

2019 ◽  
Vol 6 (3) ◽  
pp. 243
Author(s):  
Rahma Dona ◽  
Neni Frimayanti ◽  
Ihsan Ikhtiarudin ◽  
Benni Iskandar ◽  
Fikri Maulana ◽  
...  
Keyword(s):  
In Silico ◽  
Van Der Waals ◽  
Autodock Vina ◽  
Mcf 7

Kalkon (1,3-difenil-2-propene-1-on) adalah salah satu senyawa golongan flavonoid yang memiliki beragam aktivitas biologis diantaranya sebagai antikanker. Penelitian ini bertujuan untuk mengetahui  efek sitotoksik analog kalkon (E)-3-(4-metoksifenil)-1-fenilprop-2-en-1-on dengan menggunakan teknik komputerisasi (docking), senyawa analog kalkon tersebut disintesis menggunakan reaksi kondensasi Claisen-Schmidt dengan katalis basa secara metode iradiasi gelombang mikro. Studi in silico ini dilakukan antara senyawa kalkon dengan  protein dengan kode PDB ID P521 dengan menggunakan program AutoDock Vina, sedangkan uji aktivitas sitotoksik senyawa kalkon dilakukan terhadap sel kanker payudara MCF-7 menggunakan metode WST-8. Berdasarkan hasil docking, senyawa kalkon (E)-3-(4-metoksifenil)-1-fenilprop-2-en-1-on memiliki potensi sebagai penghambat aktif terhadap sel kanker payudara MCF-7 ditandai dengan senyawa ini memiliki nilai energi bebas ikatan yang lebih kecil dibandingkan doxorubicin sebagai pembanding; memiliki 4 persamaan asam amino dengan doxorubicin dimana interaksi yang terbentuk terdiri dari 4 jenis ikatan yaitu ikatan hidrogen, ikatan van der Waals, ikatan pi-sigma dan ikatan pi –alkil.  Dari hasil uji sitotoksik antara sel kanker MCF-7 dan senyawa kalkon diperoleh nilai IC50 sebesar 48,18 µg/mL. Dari penelitian tersebut dapat disimpulkan bahwa senyawa analog kalkon (E)-3-(4-metoksifenil)-1-fenilprop-2-en-1-on dapat berpotensi sebagai inhibitor terhadap sel kanker payudara MCF-7

Synthesis, investigation of biological effects and in silico studies of new benzimidazole derivatives as aromatase inhibitors

2020 ◽  
Vol 75 (9-10) ◽  
pp. 353-362
Author(s):  
Begüm Nurpelin Sağlık ◽  
Ahmet Mücahit Şen ◽  
Asaf Evrim Evren ◽  
Ulviye Acar Çevik ◽  
Derya Osmaniye ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Biological Effects ◽  
Docking Studies ◽  
Benzimidazole Derivatives ◽  
Binding Modes ◽  
Reference Drug ◽  
In Silico Studies ◽  
New Compounds ◽  
Mcf 7

AbstractInhibition of aromatase enzymes is very important in the prevention of estrogen-related diseases and the regulation of estrogen levels. Aromatase enzyme is involved in the final stage of the biosynthesis of estrogen, in the conversion of androgens to estrogen. The development of new compounds for the inhibition of aromatase enzymes is an important area for medicinal chemists in this respect. In the present study, new benzimidazole derivatives have been designed and synthesized which have reported anticancer activity in the literature. Their anticancer activity was evaluated against human A549 and MCF-7 cell lines by MTT assay. In the series, concerning MCF-7 cell line, the most potent compounds were the 4-benzylpiperidine derivatives 2c, 2g, and 2k with IC50 values of 0.032 ± 0.001, 0.024 ± 0.001, and 0.035 ± 0.001 µM, respectively, compared to the reference drug cisplatin (IC50 = 0.021 ± 0.001 µM). Then, these compounds were subject to further in silico aromatase enzyme inhibition assays to determine the possible binding modes and interactions underlying their activity. Thanks to molecular docking studies, the effectiveness of these compounds against aromatase enzyme could be simulated. Consequently, it has been found that these compounds can be settled very properly to the active site of the aromatase enzyme.

scholarly journals Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1257
Author(s):  
Fareena Shahid ◽  
Noreen ◽  
Roshan Ali ◽  
Syed Lal Badshah ◽  
Syed Babar Jamal ◽  
...  
Keyword(s):  
Hepatitis C ◽  
In Silico ◽  
Experimental Validation ◽  
Homology Modelling ◽  
Viral Envelope ◽  
Screening Methods ◽  
Binding Affinities ◽  
Autodock Vina ◽  
Potential Inhibitors ◽  
Very High

Hepatitis C is affecting millions of people around the globe annually, which leads to death in very high numbers. After many years of research, hepatitis C virus (HCV) remains a serious threat to the human population and needs proper management. The in silico approach in the drug discovery process is an efficient method in identifying inhibitors for various diseases. In our study, the interaction between Epigallocatechin-3-gallate, a component of green tea, and envelope glycoprotein E2 of HCV is evaluated. Epigallocatechin-3-gallate is the most promising polyphenol approved through cell culture analysis that can inhibit the entry of HCV. Therefore, various in silico techniques have been employed to find out other potential inhibitors that can behave as EGCG. Thus, the homology modelling of E2 protein was performed. The potential lead molecules were predicted using ligand-based as well as structure-based virtual screening methods. The compounds obtained were then screened through PyRx. The drugs obtained were ranked based on their binding affinities. Furthermore, the docking of the topmost drugs was performed by AutoDock Vina, while its 2D interactions were plotted in LigPlot+. The lead compound mms02387687 (2-[[5-[(4-ethylphenoxy) methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl] sulfanyl]-N-[3(trifluoromethyl) phenyl] acetamide) was ranked on top, and we believe it can serve as a drug against HCV in the future, owing to experimental validation.

scholarly journals In Silico Screening for Natural Ligands to Non-Structural Nsp7 Conformers of Coronaviruses

2020 ◽  
Author(s):  
Rafael Blasco ◽  
Julio Coll
Keyword(s):  
In Silico ◽  
Chemical Properties ◽  
Structural Similarity ◽  
Binding Pocket ◽  
Binding Affinities ◽  
Structural Protein ◽  
Autodock Vina ◽  
Natural Ligands ◽  
Final Optimization

<p>The non-structural protein 7 (nsp7) of Severe Acute Respiratory Syndrome (SARS) coronaviruses was selected as a new target to potentially interfere with viral replication. The nsp7s are one of the most conserved, unique and small coronavirus proteins having a critical, yet intriguing participation on the replication of the long viral RNA genome after complexing with nsp8 and nsp12. Despite the difficulties of having no previous binding pocket, two high-throughput virtual blind screening of 158240 natural compounds > 400 Da by AutoDock Vina against nsp7.1ysy identified 655 leads displaying predicted binding affinities between 10 to 1100 nM. The leads were then screened against 14 available conformations of nsp7 by both AutoDock Vina and seeSAR programs employing different binding score algorithms, to identify 20 consensus top-leads. Further <i>in silico</i> predictive analysis of physiological and toxicity ADMET criteria (chemical properties, adsorption, metabolism, toxicity) narrowed top-leads to a few drug-like ligands many of them showing steroid-like structures. A final optimization by search for structural similarity to the top drug-like ligand that were also commercially available, yielded a collection of predicted novel ligands with ~100-fold higher-affinity whose antiviral activity may be experimentally validated. Additionally, these novel nsp7-interacting ligands and/or their further optimized derivatives, may offer new tools to investigate the intriguing role of nsp7 on replication of coronaviruses.</p>

Development of oxopyrrolidine-based anti-cancer compounds: DNA binding, in silico, cell line studies, drug-likeness and mechanism at supra-molecular level

2014 ◽  
Vol 68 (4) ◽  
Author(s):  
Imran Ali ◽  
Waseem Wani ◽  
Kishwar Saleem ◽  
Ming-Fa Hsieh
Keyword(s):  
Dna Binding ◽  
In Silico ◽  
Binding Constants ◽  
Sodium Hydride ◽  
Nitrogen Atmosphere ◽  
In Silico Studies ◽  
Anti Cancer ◽  
Increasing Demand ◽  
Good Oral Bioavailability ◽  
Mcf 7

AbstractDue to an increasing demand for effective anti-cancer drugs, an oxopyrrolidine-based ligand, sodium 1-(3-(2-aminoethylamino)propyl)-5-oxopyrrolidine-2-carboxylate, was synthesised by the sodium hydride-assisted coupling of pyroglutamic acid with 1,3-diiodopropane under a nitrogen atmosphere. The intermediate thus formed was allowed to react with ethylenediamine in acetonitrile. The ligand formed individual complexes with Cu(II) and Ni(II) metal ions, respectively. The complexes were relatively resistant to degradation in PBS at physiological pH. The DNA-binding constants (K b) for the ligand, copper and nickel complexes were 2.09 × 104 M-1, 2.37 × 104 M-1 and 2.11 × 104 M-1, respectively, revealing the strong binding of these complexes with DNA. Haemolysis assays indicated that the ligand and its complexes were less toxic to rabbit RBCs than doxorubicin. Lipinski’s parameters calculated for the reported compounds indicated their good oral bioavailability. All the compounds exhibited good activities towards MCF-7 (wild type) cancer cell lines. The results of in silico studies, DNA-binding and anti-cancer activities indicated that the reported compounds might be interacting with DNA as one of their possible mechanisms of action.

scholarly journals Antiproliferative Benzoindazolequinones as Potential Cyclooxygenase-2 Inhibitors

Molecules ◽  
2019 ◽  
Vol 24 (12) ◽  
pp. 2261 ◽  
Author(s):  
Aurora Molinari ◽  
Alfonso Oliva ◽  
Marlene Arismendi-Macuer ◽  
Leda Guzmán ◽  
Waldo Acevedo ◽  
...  
Keyword(s):  
Cell Lines ◽  
In Silico ◽  
Antitumor Agents ◽  
Human Cancer ◽  
In Vitro Models ◽  
Cyclooxygenase 2 ◽  
Binding Energies ◽  
Human Cancer Cells ◽  
Mcf 7

Quinones and nitrogen heterocyclic moieties have been recognized as important pharmacophores in the development of antitumor agents. This study aimed to establish whether there was any correlation between the in silico predicted parameters and the in vitro antiproliferative activity of a family of benzoindazolequinones (BIZQs), and to evaluate overexpressed proteins in human cancer cells as potential biomolecular targets of these compounds. For this purpose, this study was carried out using KATO-III and MCF-7 cell lines as in vitro models. Docking results showed that these BIZQs present better binding energies (ΔGbin) values for cyclooxygenase-2 (COX-2) than for other cancer-related proteins. The predicted ∆Gbin values of these BIZQs, classified in three series, positively correlated with IC50 measured in both cell lines (KATO-III: 0.72, 0.41, and 0.90; MCF-7: 0.79, 0.55, and 0.87 for Series I, II, and III, respectively). The results also indicated that compounds 2a, 2c, 6g, and 6k are the most prominent BIZQs, because they showed better IC50 and ∆Gbin values than the other derivatives. In silico drug absorption, distribution, metabolism, and excretion (ADME) properties of the three series were also analyzed and showed that several BIZQs could be selected as potential candidates for cancer pre-clinical assays.

In silico carbon molecular beam epitaxial growth of graphene on the h-BN substrate: carbon source effect on van der Waals epitaxy

Nanoscale ◽  
2016 ◽  
Vol 8 (18) ◽  
pp. 9704-9713 ◽  
Author(s):  
Jonghoon Lee ◽  
Vikas Varshney ◽  
Jeongho Park ◽  
Barry L. Farmer ◽  
Ajit K. Roy
Keyword(s):  
Carbon Source ◽  
Epitaxial Growth ◽  
In Silico ◽  
Molecular Beam ◽  
Van Der Waals ◽  
Source Effect ◽  
Molecular Beam Epitaxial ◽  
Molecular Beam Epitaxial Growth

Mechanism of apoptotic induction in human breast cancer cell, MCF-7, by an analog of curcumin in comparison with curcumin – An in vitro and in silico approach

2014 ◽  
Vol 210 ◽  
pp. 51-63 ◽  
Author(s):  
Kumaravel Mohankumar ◽  
Sankar Pajaniradje ◽  
Subhashree Sridharan ◽  
Vivek Kumar Singh ◽  
Larance Ronsard ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Cancer Cell ◽  
Breast Cancer Cell ◽  
In Silico ◽  
Human Breast Cancer ◽  
Human Breast Cancer Cell ◽  
Human Breast ◽  
Apoptotic Induction ◽  
Mcf 7
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