scholarly journals Rutamarin: Efficient Liquid–Liquid Chromatographic Isolation from Ruta graveolens L. and Evaluation of Its In Vitro and In Silico MAO-B Inhibitory Activity

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2678
Author(s):  
Ewelina Kozioł ◽  
Simon Vlad Luca ◽  
Hale Gamze Ağalar ◽  
Begüm Nurpelin Sağlık ◽  
Fatih Demirci ◽  
...  
Keyword(s):  
Monoamine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Docking Study ◽  
Monoamine Oxidase A ◽  
Ruta Graveolens ◽  
Chromatography Method ◽  
Liquid Chromatography Method ◽  
Liquid Chromatographic

Naturally occurring coumarins are a group of compounds with many documented central nervous system (CNS) activities. However, dihydrofuranocoumarins have been infrequently investigated for their bioactivities at CNS level. Within the frame of this study, an efficient liquid–liquid chromatography method was developed to rapidly isolate rutamarin from Ruta graveolens L. (Rutaceae) dichloromethane extract (DCM). The crude DCM (9.78 mg/mL) and rutamarin (6.17 M) were found to be effective inhibitors of human monoamine oxidase B (hMAO-B) with inhibition percentages of 89.98% and 95.26%, respectively. The inhibitory activity against human monoamine oxidase A (hMAO-A) for the DCM extract was almost the same (88.22%). However, for rutamarin, it significantly dropped to 25.15%. To examine the molecular interaction of rutamarin with hMAO- B, an in silico evaluation was implemented. A docking study was performed for the two enantiomers (R)-rutamarin and (S)-rutamarin. The (S)-rutamarin was found to bind stronger to the hMAO-B binging cavity.

In-Vitro and In-Silico Alpha Glucucosidase Inhibitory activity of Oroxylum indicum

2021 ◽  
pp. 119-125
Author(s):  
Gejalakshmi S. ◽  
Harikrishnan N. ◽  
Anas S. Mohameid
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
In Silico ◽  
Docking Study ◽  
Alpha Amylase ◽  
Scavenging Activity ◽  
Molecular Docking Study ◽  
Ic50 Value ◽  
Alpha Glucosidase

Background: Diabetes mellitus is a metabolic condition characterized by elevated blood glucose levels in the bloodstream. It occurs due to the inadequate amount of insulin secreted in the body or resistance of insulin receptors. Objective: In the present study, for its effect on alpha-amylase and alpha-glucosidase enzymes, Oroxylum indicuma flavone glycoside was assessed using in-vitro assays by removing the respective enzymes from whole wheat and barley in conjunction with in-silico analysis. Method: in-vitro alpha amylase inhibitory activity and in-vitro alpha glucosidase inhibitory activity was performed using acarbose as a standard drug. The molecular docking study was performed using Schrodinger (Maestro V 11.5) software. The parameters glide score, Lipinski rule for drug likeliness, bioactive scoring and ADME properties were assessed in the docking study. In addition, baicalein's antioxidant function was assessed using DPPH assay, nitric oxide scavenging activity. The cytotoxicity of Oroxylum indicumwas evaluated using the Brine shrimp lethality assay. Results: The alpha-amylase assay performed showed IC50 value of 48.40 µg/ml for Oroxylum indicumwhereas alpha-glucosidase assay showed an IC50 value of 16.03 µg/ml. Oroxylum indicumshows the glide score of-5.565 with 5EOF and glide score of -5.339 with 5NN8 in the molecular docking study. The highest percentage of DPPH radical scavenging activity and nitrous oxide scavenging activity were found to be.27% at160 µg/ml and 50.02% at the concentrations of 160 µg/ml respectively. Conclusion: Based on further in vivo and clinical trials, Oroxylum indicummay be used for the management of hyperglycaemia.

Identification of Major Compounds and α-Amylase and α-Glucosidase Inhibitory Activity of Rhizome of Musa balbisiana Colla: An In-vitro and insilico Study

2020 ◽  
Vol 23 ◽  
Author(s):  
Ananta Swargiary ◽  
Manita Daimari
Keyword(s):  
Inhibitory Activity ◽  
In Silico ◽  
Docking Study ◽  
Cell Membrane Permeability ◽  
Musa Balbisiana ◽  
Discovery Studio ◽  
Postprandial Glycemia ◽  
Spectrophotometric Methods ◽  
Glucosidase Inhibitors

Background: α-Amylase and α-glucosidase inhibitors are widely used to suppress postprandial glycemia in the treatment of type 2 diabetes. Objectives: To evaluate the metallic content, major phytoconstituents, and α-amylase and α-glucosidase inhibitory activity of Musa balbisiana rhizome using in-vitro and in-silico methods. Materials and Methods: Heavy metal content was detected by AAS following standard protocol. Major phytochemicals of the plant were analysed by GC-MS technique. Enzyme inhibition study was carried out by UV/VIS spectrophotometric methods. The druglikeness and bioavailability properties of major compounds were carried out using computer-aided tools – SwissADME and ADMElab. Docking and visualization were performed in AutoDock vina and Discovery studio tools. Results: The study found that the fruits of M. balbisiana contain negligible amount toxic elements. GC-MS analysis showed five major compounds from the rhizome of M. balbisiana. In-vitro enzyme assays revealed strong α-amylase and αglucosidase inhibitory property of the plant. All the five compounds were predicted to have druglikeness property with high cell membrane permeability and bioavailability. The compounds were also predicted to have low to moderate toxicity property. The Docking study showed strong binding affinities of plant compounds with α-amylase and α-glucosidase. Out of five compounds, C5 showed best binding affinity with active pockets of α-amylase and α-glucosidase. Conclusion: The present in-vitro and in-silico study suggests the antihyperglycemic property of the rhizome of Musa balbisiana and possible candidate for therapeutic antidiabetic agent(s).

Inhibitory activity of Urena lobata leaf extract on alpha-amylase and alpha-glucosidase: in vitro and in silico approach

2021 ◽  
Vol 32 (4) ◽  
pp. 889-894
Author(s):  
Yudi Purnomo ◽  
Juliah Makdasari ◽  
Faiqoh Inayah Fatahillah
Keyword(s):  
Inhibitory Activity ◽  
In Silico ◽  
Leaf Extract ◽  
Blood Glucose Concentration ◽  
Ethanolic Extract ◽  
Docking Study ◽  
Alpha Amylase ◽  
Molecular Docking Study ◽  
Alpha Glucosidase

Abstract Objectives In food ingestion, alpha-glucosidase (α-glucosidase) and alpha-amylase (α-amylase) are enzymes that are responsible to convert a carbohydrate into glucose. Inhibition of both enzyme activities can prolong absorption of glucose in intestine and reduce post-prandial increase of blood glucose concentration, thus, it is beneficial for type-2 diabetes treatment. Traditionally, Urena lobata (U. lobata) has been used to manage diabetes, but the scientific proof of this claim remains scarce. Therefore, the objective of this study to examine the anti-diabetic potential of U. lobata leaf extract through inhibition of α-amylase and α-glucosidase. Methods U. lobata leaf extract was obtained through extraction process using ethanol and the chemical compounds in the extract were analyzed by liquid chromatography–mass spectra (LC–MS). The inhibitory activity of U. lobata on α-glucosidase and α-amylase was evaluated by in silico using docking server, whereas in vitro enzymatic assays were using para-nitrophenyl-α-d-glucopyranoside (α-NPG) and starch as substrates. The data were presented as mean ± SD and the IC50 value was calculated using SPSS. Results U. lobata leaf extract showed inhibitory activity on α-glucosidase and α-amylase with the IC50 value was 43.73 and 83.73 μg/mL, respectively, meanwhile, acarbose as standard has IC50 value at 1.14 and 0.08 μg/mL. Molecular docking study indicated β-sitosterol and stigmasterol from U. lobata extract have a huge inhibitory activity both on α-amylase and α-glucosidase based on inhibition constant (Ki) value. Conclusions Ethanolic extract of U. lobata showed inhibition activity on α-glucosidase stronger than on α-amylase as antidiabetic.

Synthesis, SAR, In-Silico appraisal and Anti-Microbial Study of substituted 2-aminobenzothiazoles derivatives

2019 ◽  
Vol 15 ◽  
Author(s):  
Devidas G. Anuse ◽  
Suraj N. Mali ◽  
Bapu R. Thorat ◽  
Ramesh S. Yamgar ◽  
Hemchandra K. Chaudhari
Keyword(s):  
Antimicrobial Activity ◽  
In Silico ◽  
Docking Study ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Mass Spectral ◽  
Gram Positive Bacteria ◽  
Ft Ir ◽  
In Silico Molecular Docking

Background: Antimicrobial resistance is major global health problem, which is being rapidly deteriorating the quality of human health. Series of substituted N-(benzo[d]thiazol-2-yl)-2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)acetamide (3a-j) were synthesized from substituted N-(benzo[d]thiazol-2-yl)-2-chloroacetamide/bromopropanamide (2a-j) and 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole (2) and further evaluated for their docking properties and antimicrobial activity. Methods: All synthesized compounds were characterized by FT-IR, NMR and Mass spectral analysis. All compounds were allowed to dock against different antimicrobial targets having PDB ID: 1D7U and against common antifungal target having PDB ID: 1EA1. Results: The compounds 3d and 3h were showed good activity against Methicillin-resistant Staphylococcus aureus (MRSA, resistance Gram-positive bacteria). All synthesized compounds showed good to moderate activity against selected bacterial and fungal microbial strains. If we compared the actual in-vitro antimicrobial activity and in-silico molecular docking study, we found that molecules 3i and 3h were more potent than the others. Conclusion: Our current study would definitely pave the new way towards designing and synthesis of more potent 2-aminobenzothiazoles derivatives.

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.

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