scholarly journals <i>In Silico</i> and <i>in Vitro</i> Approach for the Understanding of the Xanthine Oxidase Inhibitory Activity of Uruguayan Tannat Grape Pomace and Propolis Poliphenols

2019 ◽  
Vol 10 (01) ◽  
pp. 1-14 ◽  
Author(s):  
Elena Alvareda ◽  
Federico Iribarne ◽  
Victoria Espinosa ◽  
Pablo Miranda ◽  
Daniela Santi ◽  
...  
Keyword(s):  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Grape Pomace

Xanthine oxidase inhibitory activity of nicotino/isonicotinohydrazides: A systematic approach from in vitro , in silico to in vivo studies

2017 ◽  
Vol 25 (8) ◽  
pp. 2351-2371 ◽  
Author(s):  
Humaira Zafar ◽  
Muhammad Hayat ◽  
Sumayya Saied ◽  
Momin Khan ◽  
Uzma Salar ◽  
...  
Keyword(s):  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Systematic Approach ◽  
In Vivo Studies

Anti-gout arthritic activities of Ethanolic and Aqueous leaf extracts of Cadaba fruticosa- An In vitro and In silico studies

2021 ◽  
pp. 2587-2592
Author(s):  
Karthikeyan Sekar ◽  
Rajeswary Hari ◽  
P. Ramya ◽  
N. Pusphavalli ◽  
R. Savitha
Keyword(s):  
Matrix Metalloproteinase ◽  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Protein Denaturation ◽  
Gouty Arthritis ◽  
Joint Destruction ◽  
Leaf Extracts ◽  
In Silico Studies

In the present investigation an attempt was made to evaluate the in vitro and in silico anti-gout arthritic activity of ethanolic (EECF) and aqueous extracts (AECF) of leaves of Cadaba fruticosa. The in vitro anti-gout arthritic activity of EECF and AECF was evaluated in terms of their inhibitory potential of xanthine oxidase, proteinase enzymes as well as protein denaturation and membrane stabilization using standard protocols. For the analysis of in silico anti-gout arthritic activity, molecular docking was performed for the GC–Ms derived 15 phyto constituents using patch dock server to find a suitable antagonistic ligand for the enzymes cyclooxygenase I and matrix metalloproteinase IV since they are the key enzymes responsible for pain and degenerative changes. Among the EECF and AECF extracts the EECF extract exhibited higher inhibitory activity of the xanthine oxidase and proteinase enzyme. At the concentrations of 800 and 1000μg/ml the observed inhibitory activity was almost similar to the positive drug Allopurinol and Acetyl salicylic acid. Based on the docking score and activation energy the two phyto constituents Quercetin and Cadabicinediacetate inhibited the enzymes cyclooxygenase I and matrix metalloproteinase IV and serves as a better antagonistic ligand to suppress the pain and joint destruction. It may be concluded that the leaves of Cadaba fruticosa may further developed into a effective drug for the management of gouty arthritis due to its multi targeted inhibitory activity of several inflammatory mediators.

scholarly journals IN VITRO AND IN SILICO EVALUATION OF XANTHINE OXIDASE INHIBITORY ACTIVITY OF QUERCETIN CONTAINED IN SONCHUS ARVENSIS LEAF EXTRACT

2017 ◽  
Vol 10 (14) ◽  
pp. 50
Author(s):  
Rini Hendriani ◽  
Nursamsiar Nursamsiar ◽  
Ami Tjitraresmi
Keyword(s):  
Free Energy ◽  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Leaf Extract ◽  
Binding Free Energy ◽  
Uv Spectrophotometry ◽  
Docking Simulations ◽  
Oxidase Enzyme

Objective: The aim of the present study was to examine the inhibiting effects of quercetin contained in Sonchusarvensis leaf extract on the activity of xanthine oxidase, an essential enzyme for uric acid synthesis.Methods: Activity test was conducted in vitro by measuring the activity of xanthine oxidase using UV spectrophotometry and in silico by determining the interaction of quercetin and allopurinol (as comparation drug) with xanthine oxidase enzyme in terms of hydrogen bonds and binding free energy. Docking simulations were performed by Autodock4.2 package.Results: The active fraction, using the solvent n-hexane, ethyl acetate and water, tested the inhibitory activity of the xanthine oxidase enzyme in vitro obtained respectively IC50 of 263.19, 16.20 and 141.80 μg/ml. Isolates with highest activity identified as quercetin. The xanthine oxidase enzyme inhibitory activity insilico by molecular docking showed quercetin has free energy binding ˗7.71 kcal/mol, more negative than that of allopurinol ˗5.63 kcal/mol.Conclusion: This shows the affinity of quercetin stronger than that of allopurinol; so that it can be predicted that quercetin was more potential to inhibit xanthine oxidase enzyme activity. Thus the extract of the S. arvensis leaves containing the active compound quercetin was a potential use as antihyperuricemia.  

scholarly journals In silico docking studies and in vitro xanthine oxidase inhibitory activity of commercially available terpenoids

2012 ◽  
Vol 2 (5) ◽  
Author(s):  
MUTHUSWAMY UMAMAHESWARI ◽  
Preetha Prabhu ◽  
KUPPUSAMY ASOKKUMAR ◽  
THIRUMALAISAMY SIVASHANMUGAM ◽  
Varadharajan Subhadradevi ◽  
...  
Keyword(s):  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Docking Studies ◽  
In Silico Docking

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.

scholarly journals Identification of Vinyl Sulfone Derivatives as EGFR Tyrosine Kinase Inhibitor: In Vitro and In Silico Studies

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2211
Author(s):  
Thitinan Aiebchun ◽  
Panupong Mahalapbutr ◽  
Atima Auepattanapong ◽  
Onnicha Khaikate ◽  
Supaphorn Seetaha ◽  
...  
Keyword(s):  
Tyrosine Kinase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Kinase Inhibitor ◽  
Kinase Assay ◽  
Vinyl Sulfone ◽  
Egfr Tyrosine Kinase ◽  
In Silico Studies ◽  
Sulfone Derivatives

Epidermal growth factor receptor (EGFR), overexpressed in many types of cancer, has been proved as a high potential target for targeted cancer therapy due to its role in regulating proliferation and survival of cancer cells. In the present study, a series of designed vinyl sulfone derivatives was screened against EGFR tyrosine kinase (EGFR-TK) using in silico and in vitro studies. The molecular docking results suggested that, among 78 vinyl sulfones, there were eight compounds that could interact well with the EGFR-TK at the ATP-binding site. Afterwards, these screened compounds were tested for the inhibitory activity towards EGFR-TK using ADP-Glo™ kinase assay, and we found that only VF16 compound exhibited promising inhibitory activity against EGFR-TK with the IC50 value of 7.85 ± 0.88 nM. In addition, VF16 showed a high cytotoxicity with IC50 values of 33.52 ± 2.57, 54.63 ± 0.09, and 30.38 ± 1.37 µM against the A431, A549, and H1975 cancer cell lines, respectively. From 500-ns MD simulation, the structural stability of VF16 in complex with EGFR-TK was quite stable, suggesting that this compound could be a novel small molecule inhibitor targeting EGFR-TK.

scholarly journals Andrographis paniculata (Burm. F.) Wall. Ex Nees, Andrographolide, and Andrographolide Analogues as SARS-CoV-2 Antivirals? A Rapid Review

2021 ◽  
Vol 16 (5) ◽  
pp. 1934578X2110166
Author(s):  
Xin Yi Lim ◽  
Janice Sue Wen Chan ◽  
Terence Yew Chin Tan ◽  
Bee Ping Teh ◽  
Mohd Ridzuan Mohd Abd Razak ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
In Silico ◽  
Rna Binding ◽  
Symptomatic Relief ◽  
Andrographis Paniculata ◽  
Spike Protein ◽  
Rapid Review ◽  
In Silico Studies

Drug repurposing is commonly employed in the search for potential therapeutic agents. Andrographis paniculata, a medicinal plant commonly used for symptomatic relief of the common cold, and its phytoconstituent andrographolide, have been repeatedly identified as potential antivirals against SARS-CoV-2. In light of new evidence emerging since the onset of the COVID-19 pandemic, this rapid review was conducted to identify and evaluate the current SARS-CoV-2 antiviral evidence for A. paniculata, andrographolide, and andrographolide analogs. A systematic search and screen strategy of electronic databases and gray literature was undertaken to identify relevant primary articles. One target-based in vitro study reported the 3CLpro inhibitory activity of andrographolide as being no better than disulfiram. Another Vero cell-based study reported potential SARS-CoV-2 inhibitory activity for both andrographolide and A. paniculata extract. Eleven in silico studies predicted the binding of andrographolide and its analogs to several key antiviral targets of SARS-CoV-2 including the spike protein-ACE-2 receptor complex, spike protein, ACE-2 receptor, RdRp, 3CLpro, PLpro, and N-protein RNA-binding domain. In conclusion, in silico and in vitro studies collectively suggest multi-pathway targeting SARS-CoV-2 antiviral properties of andrographolide and its analogs, but in vivo data are needed to support these predictions.

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