scholarly journals In silico analysis of active compounds from ethanol extract of Curcuma xanthorrhiza on COX-2 receptors as anti-inflammation candidate

2021 ◽  
Author(s):  
Herawati Herawati ◽  
Yudit Oktanella ◽  
Agri Kaltaria Anisa ◽  
Dyah Kinasih Wuragil ◽  
Aulanni'am Aulanni'am
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Ethanol Extract ◽  
Active Compounds ◽  
Curcuma Xanthorrhiza ◽  
Cox 2 ◽  
Silico Analysis ◽  
Anti Inflammation

scholarly journals In Silico Analysis and Experimental Validation of Active Compounds from Cichorium intybus L. Ameliorating Liver Injury

2015 ◽  
Vol 16 (9) ◽  
pp. 22190-22204 ◽  
Author(s):  
Guo-Yu Li ◽  
Ya-Xin Zheng ◽  
Fu-Zhou Sun ◽  
Jian Huang ◽  
Meng-Meng Lou ◽  
...  
Keyword(s):  
Liver Injury ◽  
In Silico ◽  
Experimental Validation ◽  
In Silico Analysis ◽  
Cichorium Intybus ◽  
Active Compounds ◽  
Silico Analysis

scholarly journals Identification and In Silico Analysis of Anti Inflammation and Anti Oxidant Potentials of Polyphenol Compounds in Methanol Extract of Tamarindus indica Seeds

2018 ◽  
Vol 4 (1) ◽  
pp. 13
Author(s):  
Muhammad Ihwan Narwanto ◽  
Masruroh Rahayu ◽  
Setyawati Soeharto ◽  
Nurdiana Nurdiana ◽  
Moch. Aris Widodo
Keyword(s):  
Caffeic Acid ◽  
In Silico ◽  
In Silico Analysis ◽  
Antioxidant Potential ◽  
Tamarindus Indica ◽  
Polyphenol Compound ◽  
Anti Inflammatory ◽  
Stress Oxidative ◽  
Silico Analysis ◽  
Anti Inflammation

ABSTRACT Indonesia has abundant stock of Tamarindus indica seeds, but it is not yet utilized maximally, especially in medical field. Tamarindus indica seeds have high content of polyphenols compound. No reseacrh is supported by in silico data on polyphenol compound in Tamarindus indica seeds extract.  Polyphenols compound can be utilized as a neuroprotective agent. This research aims to measure polyphenols concentration in methanol Tamarindus indica seeds extract and determine the anti inflammation and antioxidant potential of each polyphenol compound in methanol Tamarindus indica seeds extract by in silico method. The extraction of Tamarindus seeds used maceration method and methanol as solvent. Identification and measurement of polyphenols compound applied HLPC-MS. PyMol and Pyrx tools were used for in silico analysis. Extract recidu was obtained from methanol Tamarindus indica seeds as much as 12%w/v. HPLC-MS anaysis mentioned that levels of procyanidin B2, myricentin and caffeic acid were respectively 38.850 mg/kg, 5.845 mg/kg and 260 mg/kg. The highest anti inflammatory potential was owned by myricentin than caffeic acid, while the lowest potential in procyanidin B2. Furthermore, the highest antioxidant potential  was sequentially in myricentin, procyanidin B2 and caffeic acid. It is very possible to utilize methanol Tamarindus indica seeds extract for preventing neurodegenerative diseases since its pathogenesis involves inflammatory and stress oxidative process. Keywords : Tamarindus indica, myricetin, procyanidin B2, caffeic acid, anti inflammatory, antioxidant

scholarly journals Proapoptosis Effect of Root of Eurycoma longifolia (Pasak Bumi) on the Prostate Cancer: In Silico Analysis

2020 ◽  
Vol 20 ◽  
pp. 03003
Author(s):  
Eka Yudha Rahman ◽  
Mulyohadi Ali ◽  
Basuki Bambang Purnomo ◽  
Nia Kania
Keyword(s):  
Prostate Cancer ◽  
In Silico ◽  
Caspase 3 ◽  
In Silico Analysis ◽  
Data Bank ◽  
Active Ingredients ◽  
Caspase 9 ◽  
Active Compounds ◽  
Eurycoma Longifolia ◽  
Silico Analysis

This study aimed to predict the proapoptosis effect of E. longifolia active compounds on prostate cancer by in silico analysis. Protein data such as BCL-2 (GI: 2506216), Caspase 3 (GI: 6978605), Caspase 8(GI: 11560103), data quassinoid (ID: 5459060 and chantin (ID: 97176) were collected from GenBank of NCBI. Protein BCL-2 collected from NCBI compare with Protein Data Bank (PDB) and UNIPROT. The docking process was carried out using software HEX 8.0. to compute the binding affinity between ligands (active compounds of Pasak Bumi) and protein target. The interaction between quassinoid and chantin was strongest and stable against caspase-9, indicating that the active ingredient in E. longifolia triggered caspase-9 activity after activation of BH3 domains in Bcl-2 in prostate cancer. The low energy binding between quassinoid and chantin with caspase-3 indicates the interaction between the active ingredients is not strong with caspase-3. E. longifolia active ingredients that are potentially used in the treatment of prostate cancer are quassinoid and chantin by inducing apoptotic mechanisms via both extrinsic and intrinsic pathways. The combination of active ingredients of E. longifolia that is quassinoid and chantin can be used as a strategy of prostate cancer therapy both through extrinsic and intrinsic pathways.

scholarly journals Sintesis Senyawa Vanilil Metil Keton dan Uji Aktivitas Antiinflamasi terhadap Enzim COX-1 dan COX-2 melalui Analisis In Silico

ALCHEMY ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 1-11
Author(s):  
Khoirotul Ummah ◽  
Robby Gus Mahardika ◽  
Ana Mardliyah
Keyword(s):  
In Silico ◽  
Methyl Ketone ◽  
Aerobic Condition ◽  
In Silico Analysis ◽  
Inflammatory Activity ◽  
Wacker Oxidation ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Silico Analysis ◽  
Cox 1

This study reports the synthesis of vanillyl methyl ketone from eugenol through Wacker oxidation and anti-inflammatory activity test toward COX-1 and COX-2 through in silico analysis. Wacker oxidation process was catalyzed by PdCl2 and CuCl2 using DMF solvent under the aerobic condition at room temperature for 48 hours. The product of the synthesis was purified by column chromatography and was characterized by NMR, IR, and MS spectroscopy. Characterization by spectroscopic methods showed that vanillyl methyl ketone was formed with a yield of 45% and vanillin (3%) was produced as a by-product. The anti-inflammatory activity of vanillyl methyl ketone was carried out by molecular docking toward   COX-1 and COX-2 obtained from PDB. The analysis showed that the anti-inflammatory activity and selectivity toward COX-2 of vanillyl methyl ketone was higher than eugenol. This was shown by the low binding energy affinity and the number of hydrogen bonds formed between the vanillyl methyl ketone and the active site of the enzyme. Keywords: eugenol, Wacker, vanillyl methyl ketone, antiinflammatory, in silico Pada penelitian ini dilakukan sintesis senyawa vanilil metil keton dari eugenol melalui oksidasi Wacker serta dilakukan uji aktivitas antiinflamasi terhadap enzim COX-1 dan COX-2 melalui analisis in silico. Proses oksidasi Wacker dikatalisis oleh PdCl2 dan CuCl2 menggunakan pelarut DMF dalam kondisi aerob pada suhu ruang selama 48 jam. Senyawa hasil sintesis dipisahkan menggunakan kolom kromatografi dan dikarakterisasi menggunakan spektroskopi NMR, IR dan MS. Hasil karakterisasi menunjukkan bahwa senyawa vanilil metil keton telah terbentuk dengan randemen sebanyak 45% dan juga dihasilkan senyawa vanillin (3%) sebagai produk samping. Aktivitas antiinflamasi senyawa vanilil metil keton dilakukan dengan docking molekuler terhadap enzim COX-1 dan COX-2 yang diperoleh dari PDB. Hasil analisis menunjukkan bahwa aktivitas antiinflamasi dan selektivitas terhadap COX-2 pada senyawa vanilil metil keton lebih tinggi dibandingkan eugenol. Hal ini ditunjukkan melalui rendahnya afinitas energi pengikatan dan banyaknya ikatan hidrogen yang terbentuk antara vanilil metil keton dengan sisi aktif enzim. Kata kunci : eugenol, Wacker, vanilil metil keton, antiinflamasi, in silico

scholarly journals Molecular modeling of the interaction of the dihydroquercetin and its metabolites with cyclooxygenase-2

2019 ◽  
Vol 18 (3) ◽  
pp. 101-106 ◽  
Author(s):  
R. P. Terekhov ◽  
I. A. Selivanova
Keyword(s):  
Molecular Modeling ◽  
In Silico ◽  
In Silico Analysis ◽  
Cyclooxygenase 2 ◽  
Protein Data Bank Code ◽  
Antiinflammatory Drugs ◽  
Study Objective ◽  
Wide Range ◽  
Cox 2 ◽  
Silico Analysis

Background. Dihydroquercetin (DHQ) is a natural flavonoid. It has a wide range of pharmacological effects, which includes anti-inflammatory activity. There is a gap in our knowledge about the biochemical mechanisms of the therapeutic potency implementation of this compound. This fact slows down the process of the drug development using DHQ. Molecular modeling is designed to further translate the research from the fundamental experimentation to the real clinical practice. Purpose. The study objective was to estimate DHQ as a cyclooxygenase-2 (COX-2) inhibitor by using in silico analysis.Materials and methods. The information about the COX-2 structure was obtained from the Protein Data Bank (code 5KIR). The 3D-models of DHQ were generated by using the ChemBioDraw Ultra software. Docking was carried out in the GOLD program after the corresponding validation of molecular modeling algorithms based on experimental data of X-ray diffraction analysis.Results. The design of this study is based on the rational selecting of the virtual ligand structures. It gives an opportunity to optimize the quantum-mechanical calculation. By using in silico analysis, it was shown that DHQ and some of its metabolites demonstrate ability of binding to SER353, SER530, and ARG513 of COX-2 at the catalytic site.Conclusion. Important α-amino acids for intermolecular interaction of DHQ and its metabolites with COX-2 were determined during this study. Our data can be used for the development of new antiinflammatory drugs on the base of DHQ. 

scholarly journals THE POTENCY OF SOURSOP LEAF WATER EXTRACT ON ACTIVATING GLP-1R, INHIBITING DPP4 AND FOXO1 PROTEIN BASED ON IN SILICO ANALYSIS

2019 ◽  
pp. 72-79
Author(s):  
DINI SRI DAMAYANTI ◽  
NURDIANA ◽  
M. CHANDRA KUSUMA ◽  
DJOKO WAHONO SOEADMADJI
Keyword(s):  
In Silico ◽  
Phthalic Acid ◽  
Biological Effects ◽  
Water Extract ◽  
In Silico Analysis ◽  
Leaf Water ◽  
Gas Chromatography Mass Spectrometry ◽  
Diethyl Ester ◽  
Active Compounds ◽  
Silico Analysis

Objective: Soursop leaf contains alkaloids, terpenoids, flavonoids, acetogenin, and phenolics. Soursop leaf decoction is usually consumed as an anti-obesity agent, even though its active compounds and its action mechanism are still unclear. Computational approaches have been developed to predict the ability of an active compound to bring about biological effects. This study was designed to predict the potency of soursop (Annona muricata Linn.) water extract for the activating of Glucagon-Like Peptide-1 Receptor (GLP-1R), Inhibiting Dipeptidyl Peptidase 4 (DPP4), and Forkhead Box Protein O1 (FoxO1) protein using in silico analysis. Methods: Identification of active compounds contained in soursop leaf water extract was carried out using physicochemical methods and Gas chromatography–mass spectrometry (GC-MS). They were then analyzed using computational analysis, i.e., potential analysis using the Way2drug web server. Protein interaction predictions of GLP-1R with the active compounds found in soursop leaf water extract using STITCH. The affinities of the active compounds of soursop leaf to the proteins DPP4 and FoxO1 were also analyzed using molecular docking. Results: Active compounds of the soursop leaf water extract contain 5-isopropenyl-3,8-dimethyl-1,2,3,3A, 4,5,6,7-octa hydro azulene (22.17%) and 1,2-benzene dicarboxylic acid, diethyl ester (phthalic acid) (57.30%). The active ingredients have not been shown to interact with GLP-1R. 5-isopropenyl-3,8-dimethyl-1,2,3,3A, 4,5,6,7-octa hydro azulene and phthalic acid both have a weak affinity for DPP4, and only phthalic acid has a weak affinity with the FoxO1 protein. Conclusion: Phthalic acid has a weak potential as an inhibitor of the DDP4 and FoxO1 proteins.

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