scholarly journals In vitro and in silico investigation of cholinesterase inhibition and anti‐radical properties of Solanum macrocarpon leaf extracts: A preliminary anti‐Alzheimer's study

2021 ◽  
Vol 17 (S9) ◽  
Author(s):  
Gbohunmi Paul Idowu ◽  
Efere Martins Obuotor ◽  
Funmilayo Dorcas Onajobi
Keyword(s):  
In Silico ◽  
Cholinesterase Inhibition ◽  
Leaf Extracts

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 Using Virtual AChE Homology Screening to Identify Small Molecules With the Ability to Inhibit Marine Biofouling

2021 ◽  
Vol 8 ◽  
Author(s):  
Homayon John Arabshahi ◽  
Tomaž Trobec ◽  
Valentin Foulon ◽  
Claire Hellio ◽  
Robert Frangež ◽  
...  
Keyword(s):  
In Silico ◽  
Cholinesterase Inhibitors ◽  
Taxonomic Diversity ◽  
Cholinesterase Inhibition ◽  
Marine Biofouling ◽  
Compound Libraries ◽  
Fouling Organisms ◽  
Acetylcholinesterase Enzyme

The search for effective yet environmentally friendly strategies to prevent marine biofouling is hampered by the large taxonomic diversity amongst fouling organisms and a lack of well-defined conserved molecular targets. The acetylcholinesterase enzyme catalyses the breakdown of the neurotransmitter acetylcholine, and several natural antifouling allelochemicals have been reported to display acetylcholinesterase inhibitory activity. Our study is focussed on establishing if acetylcholinesterase can be used as a well-defined molecular target to accelerate discovery and development of novel antifoulants via sequential high-throughput in silico screening, in vitro enzymatic studies of identified compound libraries, and in vivo assessment of the most promising lead compounds. Using this approach, we identified potent cholinesterase inhibitors with inhibitory concentrations down to 3 μM from a 10,000 compound library. The most potent inhibitors were screened against five microfouling marine bacteria and marine microalgae and the macrofouling tunicate Ciona savignyi. No activity was seen against the microfoulers but a potent novel inhibitor of tunicate settlement and metamorphosis was discovered. Although only one of the identified active cholinesterase inhibitors displayed antifouling activity suggesting the link between cholinesterase inhibition and antifouling is limited to certain compound classes, the study highlights how in silico screening employed regularly for drug discovery can also facilitate discovery of antifouling leads.

In Vitro, In Vivo and In Silico Analysis of the Anticancer and Estrogen-like Activity of Guava Leaf Extracts

2014 ◽  
Vol 21 (20) ◽  
pp. 2322-2330 ◽  
Author(s):  
L.Y. Rizzo ◽  
G.B. Longato ◽  
A.LT.G. Ruiz ◽  
S.V. Tinti ◽  
A. Possenti ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Leaf Extracts ◽  
Guava Leaf ◽  
Silico Analysis

scholarly journals Estimation of Cholinesterase Inhibitory and Antioxidant Effects of the Leaf Extracts of Anatolian Ficus carica var. domestica and their Total Phenol and Flavonoid Contents

2011 ◽  
Vol 6 (3) ◽  
pp. 1934578X1100600 ◽  
Author(s):  
Ilkay Erdogan Orhan ◽  
Osman Üstün ◽  
Bilge Şener
Keyword(s):  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Chloroform Extract ◽  
Total Phenol ◽  
Ficus Carica ◽  
Cholinesterase Inhibition ◽  
Leaf Extracts ◽  
Antioxidant Power

Ficus carica var. domestica Tsch. & Rav. (common fig) is widely grown in Turkey and exported for its edible fruits. In this study, the n-hexane, chloroform, acetone, methanol, n-butanol, and water extracts of the leaves of F. carica var. domestica were screened for their cholinesterase inhibitory and antioxidant activities. Cholinesterase inhibition against acetyl- (AChE) and butyrylcholinesterase (BChE) was measured by the spectrophotometric method of Ellman at concentrations of 25, 50, and 100 μg/mL., while antioxidant activity was tested using three in vitro methods; 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity, metal-chelation capacity, and ferric-reducing antioxidant power (FRAP). Total phenol and flavonoid contents of the extracts were determined spectrophotometrically. Our results revealed that the n-hexane and acetone extracts exerted a notable inhibition against both AChE (62.9±0.9% and 50.8±2.1%, respectively) and BChE (76.9±2.2% and 45.6±1.3%, respectively). However, they had low activity in the antioxidant tests. The chloroform extract was found to be the richest in total flavonoid content (252.5±1.1 mg/g quercetin equivalent), while the n-butanol extract had the highest total phenol amount (85.9±3.2 mg/g extract gallic acid equivalent).

scholarly journals In vitro and In silico Approaches to Study the Bioactivity of Citrus limon Leaf Extracts

2017 ◽  
Vol 9 (2) ◽  
pp. 290-295 ◽  
Author(s):  
Raji P ◽  
Antony V Samrot ◽  
Divya Dharani ◽  
Boniface Alexander
Keyword(s):  
In Silico ◽  
Citrus Limon ◽  
Leaf Extracts ◽  
Approaches To Study

Synthesis, in-vitro cholinesterase inhibition, in-vivo anticonvulsant activity and in-silico exploration of N-(4-methylpyridin-2-yl)thiophene-2-carboxamide analogs

2019 ◽  
Vol 92 ◽  
pp. 103216 ◽  
Author(s):  
Gulraiz Ahmad ◽  
Nasir Rasool ◽  
Komal Rizwan ◽  
Imran Imran ◽  
Ameer Fawad Zahoor ◽  
...  
Keyword(s):  
In Silico ◽  
Anticonvulsant Activity ◽  
Cholinesterase Inhibition

In-vitro and In-silico analysisof anti-diabetic and anti-microbial activity of Cichorium intybus leaf extracts

2020 ◽  
Vol 16 ◽  
Author(s):  
Suganya Ramakrishnamurthy ◽  
Ganesan Singaravelu ◽  
Velmurugan Devadasan ◽  
Aruna Prakasarao
Keyword(s):  
In Silico ◽  
Ethanolic Extract ◽  
Ethanol Extract ◽  
Docking Studies ◽  
Human Pathogens ◽  
Leaf Extracts ◽  
Ligand Complex ◽  
Dynamic Simulations ◽  
In Silico Studies

Objective: To screen the selected phytochemicals against diabetes by docking studies in comparison with experimental analysis. Methods: Ethanol crude extract has been obtained from the leaves of C.intybus and its chemical compounds were identified using GC- MS. Docking studies were carried out for selected phytochemicals to find the binding affinity and H-bond interaction using Scrodinger suite. Dynamic simulations were carried out for protein ligand complex up to 50ns using desmond OPLS AA forcefield and α- Amylase and α- Glucosidase assay were carried for ethanolic extract to infer its inhibition. Results: Four compounds were chosen for induced fit docking based on the docking score and glide energy obtained from GLIDE-XP docking. The compounds were docked with the protein target human aldose reductase (PDB ID: 2FZD) for checking the anti-diabetic nature. The molecular dynamics simulations were carried out for the most favorable compounds and stability has been checked during the simulations. The ethanol extract exhibits significant α-amylase and α-glucosidase inhibitory activities with an IC50 value of 38µg and 88µg dry extract respectively and well compared with standard acarbose drug.The antimicrobial activity was also carried out for various extracts (Chloroform, Ethyl acetate and Ethanol) of the same (C. intybus) was screened against four selected human pathogens. Compared to other solvent extracts, ethanol and chloroform extract shows better inhibition and their minimal inhibitory concentration (MIC) value has been calculated. Conclusion: In-silico studies and in-vitro studies reveals that C.intybus plant compounds have more potent for treating diabetes

IN VITRO/IN SILICO CHARACTERIZATION OF ACTIVE AND PASSIVE STRESSES IN CARDIAC MUSCLE

2012 ◽  
Vol 10 (2) ◽  
pp. 171-188 ◽  
Author(s):  
Markus Boel ◽  
Oscar J. Abilez ◽  
Ahmed N Assar ◽  
Christopher K. Zarins ◽  
Ellen Kuhl
Keyword(s):  
Cardiac Muscle ◽  
In Silico ◽  
In Silico Characterization

Phytochemical analysis and salivary amylase inhibition activities of Carica papaya leaf and Garcinia mangostana pericarp extracts and partially purified fractions

2017 ◽  
Vol 6 (1) ◽  
pp. 34
Author(s):  
Michael Russelle Alvarez ◽  
Paolo Robert Bueno ◽  
Raymond Oliver Cruz ◽  
Richard Macapulay ◽  
Francis Jayson Vallesfin ◽  
...  
Keyword(s):  
Crude Extract ◽  
Carica Papaya ◽  
Uv Light ◽  
Digestive Enzyme ◽  
Phytochemical Analysis ◽  
Phytochemical Screening ◽  
Salivary Amylase ◽  
Garcinia Mangostana ◽  
Leaf Extracts

Plant-derived digestive enzyme inhibitors particularly those targeted to carbohydrate metabolism has been the focus of recent studies as natural supplements for weight control and diabetes. The present study explores the salivary amylase inhibition activity of Garcinia mangostana (Linn.) pericarp extracts and Carica papaya (Linn.) leaf extracts and fractions, as well as perform phytochemical screening and quantification, and thin layer – and high performance liquid chromatographic profiling. ­Results show that crude extracts and purified fractions were able to inhibit salivary amylase, with C. papaya fraction 1 being the most active at 30.89% inhibition. Phytochemical screening of all extracts tested ­positive for tannins, glycosides, phenolics, flavonoids and alkaloids. Quantification of phenolics showed that extracts contained high levels of phenolics, with C. papaya crude extract having the highest content with 219.0±12.7 mg GAE/g extract followed by G. mangostana crude extract with 247.1±18.0 mg GAE/g extract. Quantification of total flavonoids also showed C. papaya crude extract to contain the highest content with 55.12±0.679 mg QE/g extract. All extracts contained negligible alkaloid content, though. HPLC and TLC profiling showed several peaks and bands, when viewed in 210 nm and UV light, respectively. These results demonstrate in vitro the salivary amylase inhibitory activity of both plants and their potential as antidiabetic drug candidates; however, further studies need to be done, like isolation and structure elucidation of active components and toxicity assays. Keywords: Amylase inhibition, phytochemical quantification, Carica papaya, Garcinia mangostana

Role of 4-O Galloylchlorogenic Acid in Lung Cancer- An Insilico Approach

2017 ◽  
Vol 9 (5) ◽  
Author(s):  
Jaynthy C. ◽  
N. Premjanu ◽  
Abhinav Srivastava
Keyword(s):  
Lung Cancer ◽  
Cell Proliferation ◽  
In Silico ◽  
Computational Study ◽  
Regulation Mechanism ◽  
Down Regulation ◽  
Fruit Extract ◽  
In Vitro Techniques ◽  
Discovery Studio

Cancer is a major disease with millions of patients diagnosed each year with high mortality around the world. Various studies are still going on to study the further mechanisms and pathways of the cancer cell proliferation. Fucosylation is one of the most important oligosaccharide modifications involved in cancer and inflammation. In cancer development increased core fucosylation by FUT8 play an important role in cell proliferation. Down regulation of FUT8 expression may help cure lung cancer. Therefore the computational study based on the down regulation mechanism of FUT8 was mechanised. Sapota fruit extract, containing 4-Ogalloylchlorogenic acid was used as the inhibitor against FUT-8 as target and docking was performed using in-silico tool, Accelrys Discovery Studio. There were several conformations of the docked result, and conformation 1 showed 80% dock score between the ligand and the target. Further the amino acids of the inhibitor involved in docking were studied using another tool, Ligplot. Thus, in-silico analysis based on drug designing parameters shows that the fruit extract can be studied further using in-vitro techniques to know its pharmacokinetics.

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