scholarly journals IN SILICO ANALYSIS OF XANTHINE OXIDASE INHIBITOR OF ETHYL ACETATE FRACTION OF ETHANOLIC EXTRACT OF STELECHOCARPUS BURAHOL (BL.) HOOK F. AND TH. LEAVES

2017 ◽  
Vol 10 (5) ◽  
pp. 112 ◽  
Author(s):  
Diniatik Diniatik ◽  
Suwijiyo Pramono ◽  
Sugeng Riyanto
Keyword(s):  
Free Energy ◽  
Ethyl Acetate ◽  
Xanthine Oxidase ◽  
Volatile Compounds ◽  
In Silico ◽  
Ethanolic Extract ◽  
In Silico Analysis ◽  
Ethyl Acetate Fraction ◽  
Xanthine Oxidase Inhibitor ◽  
Silico Analysis

Objective: The research was conducted by in silico analysis of xanthine oxidase inhibitors of volatile compounds from ethyl acetate fraction of ethanolic extract of Stelechocarpus burahol (Bl.) Hook f. and Th. leaves. The objective of the research was to determine the active compounds as a potential inhibitor of xanthine oxidase by using in silico screening method.Methods: The research was conducted using volatile compounds that were obtained by using gas chromatography of ethyl acetate fraction of ethanolic extract of S. burahol leaves and models of xanthine oxidase inhibitor downloaded via Protein Data Bank (PDB) with code 3BDJ, then performed docking process using the PyRx program, and then evaluated of the free energy (ΔG) as docking process results.Results: Volatile compounds in the ethyl acetate fraction of ethanolic extract were 3 heptene, 2,2,4,6,6-pentamethyl (2.15%),  methyl hexadecanoate (4.16%), ethyl tridecanoate (34.63%), methyl octadecanoate (7.26%), ethyl hexadecanoate (51.8%). The result showed that three of the chemical compounds have the lower free energy value as xanthine oxidase inhibitors than oxypurinol.Conclusion: They were ethyl tridecanoate, methyl octadecanoate, ethyl hexadecanoate with free energy (ΔG) -10.7, -7.6, -7.1 kcal / mol.Keywords: Stelechocarpus burahol (Bl.) Hook f. and Th., xanthine oxsidase, in silico analysis.

scholarly journals Antioxidant Activity and In Silico Analysis of Centella asiatica and Indigofera aspalathoides in Psoriasis

2018 ◽  
Vol 11 (3) ◽  
pp. 1403-1412 ◽  
Author(s):  
Anitha Ravi ◽  
Shaheen Khan ◽  
Maduri Suklabaidya ◽  
Priyadurairaj Priyadurairaj ◽  
Priyadharshini Soora Sudarsanan ◽  
...  
Keyword(s):  
Vascular Endothelial Growth Factor ◽  
Growth Factor ◽  
In Silico ◽  
Ethanolic Extract ◽  
In Silico Analysis ◽  
Centella Asiatica ◽  
Interleukin 17 ◽  
Vascular Endothelial ◽  
Endothelial Growth Factor ◽  
Silico Analysis

Psoriasis is a chronic inflammatory skin disorder, characterized by red thickened scaly patches with overlying silvery white scaly patches distributed into extensor surfaces involving palms and scalp. In the present study, we intended at assessing the antioxidant activity and interaction of bioactive compound present in ethanolic and ethyl acetate of Centella asiatica and Indigofera aspalathoides with (VEGF) vascular endothelial growth factor and inflammatory marker IL-17 in silico analysis, which in turn is an important factor for triggering the psoriasis. The whole plant active compounds extracted using ethanol, ethyl acetate. Extracts were screened for the presence of antioxidants by antioxidant scavenging activity- hydroxyl radical, superoxide anion radical, and nitric oxide radical and (1,1-Diphenyl-2-picrylhydrazyl) DPPH assay. In silico method, compound interactions with vascular endothelial growth factor (VEGF), interleukin-17 (IL-17) analysed using Patch Dock Server. MTT assay, (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) performed in L929 fibroblasts cell line were used to evaluate the cell toxicity. Form our analysis, ethanolic extract of Indigofera aspalathoides extract (FSE) showed better antioxidant scavenging activity and compounds namely dodecanoic acid,10 methyl-,methyl ester and Pregnan-18-oic acid, 20-hydroxy-,[5alpha] has better affinity and produced docking score ­26.47 and -30.56 with vascular endothelial growth factor (VEGF), interleukin-17 (IL-17) as compared to control using in silico method. In case of cytotoxicity studies, 500μg/ml of ethanolic extract (FSE), Indigofera aspalathoides showed 85% of cell viability in L929 fibroblast.

A systematic review with in silico analysis on transcriptomic profile of gallbladder carcinoma

2020 ◽  
Vol 47 (6) ◽  
pp. 398-408
Author(s):  
Sonam Tulsyan ◽  
Showket Hussain ◽  
Balraj Mittal ◽  
Sundeep Singh Saluja ◽  
Pranay Tanwar ◽  
...  
Keyword(s):  
Systematic Review ◽  
Gallbladder Carcinoma ◽  
In Silico ◽  
In Silico Analysis ◽  
Transcriptomic Profile ◽  
Silico Analysis

Enalos Suite of Tools: Enhancing Cheminformatics and Nanoinfor - matics through KNIME

2020 ◽  
Vol 27 (38) ◽  
pp. 6523-6535 ◽  
Author(s):  
Antreas Afantitis ◽  
Andreas Tsoumanis ◽  
Georgia Melagraki
Keyword(s):  
Data Analysis ◽  
Virtual Screening ◽  
In Silico ◽  
Model Development ◽  
In Silico Analysis ◽  
Material Design ◽  
Efficient Solutions ◽  
Biological Data ◽  
Cost Efficient ◽  
Silico Analysis

Drug discovery as well as (nano)material design projects demand the in silico analysis of large datasets of compounds with their corresponding properties/activities, as well as the retrieval and virtual screening of more structures in an effort to identify new potent hits. This is a demanding procedure for which various tools must be combined with different input and output formats. To automate the data analysis required we have developed the necessary tools to facilitate a variety of important tasks to construct workflows that will simplify the handling, processing and modeling of cheminformatics data and will provide time and cost efficient solutions, reproducible and easier to maintain. We therefore develop and present a toolbox of >25 processing modules, Enalos+ nodes, that provide very useful operations within KNIME platform for users interested in the nanoinformatics and cheminformatics analysis of chemical and biological data. With a user-friendly interface, Enalos+ Nodes provide a broad range of important functionalities including data mining and retrieval from large available databases and tools for robust and predictive model development and validation. Enalos+ Nodes are available through KNIME as add-ins and offer valuable tools for extracting useful information and analyzing experimental and virtual screening results in a chem- or nano- informatics framework. On top of that, in an effort to: (i) allow big data analysis through Enalos+ KNIME nodes, (ii) accelerate time demanding computations performed within Enalos+ KNIME nodes and (iii) propose new time and cost efficient nodes integrated within Enalos+ toolbox we have investigated and verified the advantage of GPU calculations within the Enalos+ nodes. Demonstration data sets, tutorial and educational videos allow the user to easily apprehend the functions of the nodes that can be applied for in silico analysis of data.

In-Silico Analysis of Chromone Containing Sulfonamide Derivatives as Human Carbonic Anhydrase Inhibitors

2013 ◽  
Vol 9 (4) ◽  
pp. 608-616 ◽  
Author(s):  
Zaheer Ul-Haq ◽  
Saman Usmani ◽  
Uzma Mahmood ◽  
Mariya al-Rashida ◽  
Ghulam Abbas
Keyword(s):  
Carbonic Anhydrase ◽  
In Silico ◽  
In Silico Analysis ◽  
Carbonic Anhydrase Inhibitors ◽  
Human Carbonic Anhydrase ◽  
Silico Analysis
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