Modelling and Docking Studies of Alpha Glucosidase Involved in Diabetes

2017 ◽  
pp. 65-75
Author(s):  
Vamsi Krishna ◽  
T. Raghava Rao
Keyword(s):  
Docking Studies ◽  
Alpha Glucosidase

Evaluation of anti-diabetic and alpha glucosidase inhibitory action of anthraquinones from Rheum emodi

2015 ◽  
Vol 6 (8) ◽  
pp. 2693-2700 ◽  
Author(s):  
Aditya Arvindekar ◽  
Tanaji More ◽  
Pavan V. Payghan ◽  
Kirti Laddha ◽  
Nanda Ghoshal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Action ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Alpha Glucosidase

The 1,8-dihydroxyanthraquinones from the culinary and medicinally important plant Rheum emodi exert anti-hyperglycemic potential but notably different α-glucosidase actions as established by in vitro, in vivo, kinetics and molecular docking studies.

Cytotoxicity, alpha-glucosidase inhibition and molecular docking studies of hydroxamic acid chromium(III) complexes

2020 ◽  
Vol 25 (2) ◽  
pp. 239-252
Author(s):  
Latifah Robbaniyyah Hassan ◽  
El Hassane Anouar ◽  
Hadariah Bahron ◽  
Faiezah Abdullah ◽  
Amalina Mohd Tajuddin
Keyword(s):  
Molecular Docking ◽  
Hydroxamic Acid ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Alpha Glucosidase

Exploration of Diosmin to control diabitis and its complications-an in vitro and in silico approach

2020 ◽  
Vol 16 ◽  
Author(s):  
Kushagra Dubey ◽  
Raghvendra Dubey ◽  
Revathi Gupta ◽  
Arun Gupta
Keyword(s):  
Molecular Docking ◽  
Aldose Reductase ◽  
Inhibitory Activity ◽  
Blood Lipid ◽  
Docking Studies ◽  
Alpha Amylase ◽  
Lipid Lowering ◽  
Molecular Docking Studies ◽  
Alpha Glucosidase

Background: Diosmin is a flavonoid obtained from the citrus fruits of the plants. Diosmin has blood lipid lowering activities, antioxidant activity, enhances venous tone and microcirculation, protects capillaries, mainly by reducing systemic oxidative stress. Objective: The present study demonstrates the potential of Diosmin against the enzymes aldose reductase, α-glucosidase, and α-amylase involved in diabetes and its complications by in vitro evaluation and reverse molecular docking studies. Method: The assay of aldose reductase was performed by using NADPH as starting material and DL-Glyceraldehyde as a substrate. DNS method was used for alpha amylase inhibition and in alpha glucosidase inhibitory activity p-nitrophenyl glucopyranoside (pNPG) was used as substrate. The reverse molecular docking studies was performed by using Molegro software (MVD) with grid resolution of 30 Å. Result: Diosmin shows potent inhibitory effect against aldose reductase (IC50:333.88±0.04 µg/mL), α-glucosidase (IC50:410.3±0.01 µg/mL) and α-amylase (IC50: 404.22±0.02 µg/mL) respectively. The standard drugs shows moderate inhibitory activity for enzymes. The MolDock Score of Diosmin was -224.127 against aldose reductase, -168.17 against α-glucosidase and -176.013 against α-amylase respectively, which was much higher than standard drugs. Conclusion: From the result it was concluded that diosmin was a potentially inhibitor of aldose reductase, alpha amylase and alpha glucosidase enzymes then the standard drugs and it will be helpful in the management of diabetes and its complications. This will also be benevolent to decrease the socio economical burden on the middle class family of the society.

scholarly journals In Silico Analysis and Molecular Docking Studies of Plumbagin and Piperine Ligands as Potential Inhibitors of Alpha-Glucosidase Receptor

2020 ◽  
Vol 11 (2) ◽  
pp. 9629-9637
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Docking Studies ◽  
The Body ◽  
Insufficient Amount ◽  
In Silico Studies ◽  
Optimization Simulation ◽  
Alpha Glucosidase

In ’today’s generation, Diabetes mellitus is a very common lifestyle-based disease in which an insufficient amount of insulin is produced, which results in a rise of glucose level in the body with frequent urination and patient feels thirsty and hungry. In our present work, we have used the alpha-glucosidase receptor against the natural plant product as a ligand for docking studies. For this in silico studies, various online tools, databases, and software were used. The proposed approaches were PDB, Molinspiration, Chemsketch, PyRx software, and many more. The binding scores were retrieved by PyRx software and no tumorigenicity, mutagenicity was there, and all parameters were in the desired range. The compounds used as ligands have shown energy minimization up to -6.7 to -8.7 kcal and can be further used as optimization, simulation, and in vitro and in vivo experimental validation.

scholarly journals Synthesis, In-vitro Antioxidant, Anti-diabetic Evaluation and Docking Studies of Newly Synthesized Benzoxazole Derivatives

2021 ◽  
Vol 18 (21) ◽  
pp. 35
Author(s):  
Manuel Rodrigues ◽  
Basavaraju Bennehalli ◽  
Vagdevi Hosadu Manjappaiah ◽  
Shruthi Anantha
Keyword(s):  
In Silico ◽  
Reducing Power ◽  
Docking Studies ◽  
Alpha Amylase ◽  
Dpph Assay ◽  
Analytical Instruments ◽  
In Silico Studies ◽  
Total Antioxidant ◽  
Alpha Glucosidase

In the present study, a set of different benzoxazole derivatives has been synthesized from ethyl acetoacetate, ethoxymethylene malononitrile, NaNO2, and organic acids. Analytical instruments like proton NMR (1H), carbon NMR (13C), infrared spectroscopy (IR), and LC-MS mass spectrometry were used for structural characterization. Synthesized molecules were evaluated for In-vitro antioxidant property (DPPH assay, Total antioxidant & reducing power method) and anti-diabetic property (alpha-amylase & alpha-glucosidase assay). In silico, studies against Human pancreatic alpha-amylase (PDB ID: 3BAW) have been carried out to get the binding approach of the ligand towards the protein. The results demonstrated that compounds namely 5b, 6b, 3b and 4b had potent antioxidant and anti-diabetic activity compared with ascorbic acid and acarbose. HIGHLIGHTS Anti-oxidant (DPPH assay, Total antioxidant and Reducing power) and Anti-diabetic (alpha-amylase & alpha-glucosidase assay) activities performed for synthesized molecules Sulfonamide substitutions are more potent towards biological activities In silico docking studies correlate with in vitro studies The small three-dimensional, stable structure and its ability to form hydrogen bonding the molecules show good activity towards antioxidant and anti-diabetic GRAPHICAL ABSTRACT

scholarly journals MOLECULAR DOCKING STUDIES OF ISOLATED COMPOUNDS ANDROGRAPHOLIDE AND BETULIN FROM METHANOLIC LEAVES EXTRACT OF ANDROGRAPHIS ECHIOIDES AS ALPHA-AMYLASE AND ALPHA-GLUCOSIDASE ACTIVATORS

2021 ◽  
pp. 121-129
Author(s):  
S. GURUPRIYA ◽  
L. CATHRINE
Keyword(s):  
Inhibitory Activity ◽  
In Silico ◽  
Structural Parameters ◽  
Docking Studies ◽  
Alpha Amylase ◽  
In Silico Docking ◽  
Lamarckian Genetic Algorithm ◽  
First Time ◽  
Recent Version ◽  
Alpha Glucosidase

Objective: The purpose of this study is to isolate and characterize the andrographolide and betulin from methanolic leaves extract of Andrographis echioides and also used to evaluate the alpha-amylase and alpha-glucosidase inhibitory activity of isolated compounds using in silico docking studies. Methods: The isolation was done using column chromatography using gradient mobile phase. Structural elucidation was carried out on the basis of spectral analysis. In this view, andrographolide and betulin were prepared for the docking evaluation. In silico docking studies were carried out using a recent version of Auto Dock 4.2, which has the basic principle of Lamarckian genetic algorithm. Results: On the basis of the spectral data, the compounds have been established as andrographolide and betulin are being reported from this plant for the first time. The result showed that the andrographolide showed a binding affinity for amylase: (-7.9 kcal/mol) and for glucosidase (-7.2 kcal/mol) while betulin showed (-8.6 kcal/mol) and (-5.2 kcal/mol), respectively. Conclusion: Therefore, it is suggested that isolated compounds andrographolide and betulin contributed excellent α-amylase and α-glucosidase inhibitory activity because of its structural parameters. Thus, these isolated compounds can be effectively used as drugs for treating diabetes which is predicted on the basis of docking scores.

scholarly journals Synthesis and Biological Evaluation of Benzimidazoles as Target for α-Glucosidase Inhibitors

2020 ◽  
Vol 10 (2-s) ◽  
pp. 43-49
Author(s):  
Shweta Mishra ◽  
Rashmi Dahima ◽  
Rajesh Sharma
Keyword(s):  
3D Qsar ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Steric Interaction ◽  
Standard Drug ◽  
Glucosidase Inhibitors ◽  
Alkyl Groups ◽  
Synthesis And Biological Evaluation ◽  
Alpha Glucosidase

Diabetes mellitus is rising globally touching more than 180 million people worldwide. This is prevailing mostly in type 2 diabetes and according to WHO report the incidence is likely to be more than doubled by 2030. α-glucosidase inhibitors work by reducing the amount of glucose that the intestines absorb from food. In our previous work, forty-five benzimidazoles analogues were studied using 3D QSAR, HQSAR, and Pharmacophore mapping and based on their results 60 compounds were designed. Docking studies of those designed compounds showed that most of the compounds are bonding with important amino acids LEU 520, ARG 335 and ASP 69 through hydrogen bonds and steric interaction. In this work, synthesis of eleven compounds was done on the basis of molecular docking studies. Compounds containing hydroxyl and alkyl groups (compound no. 3, 9 and 10) were found to be five to eight folds more active with IC90 values in the range of 6.02 ± 1.10 to 33.25 ± 1.20 µg/ml, in comparison with the standard drug, Acarbose (IC90= 290.55 ± 0.081 µg/ml). Thus, these compounds after the toxicity studies could be of therapeutic use in treating diabetes. Keywords: Acarbose, Alpha-glucosidase inhibition, Benzimidazoles, Docking, Molecular modelling, Post-prandial hyperglycemia

scholarly journals GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents

Compounds ◽  
2021 ◽  
Vol 1 (3) ◽  
pp. 116-124
Author(s):  
Muhammad Aurang Zeb ◽  
Taj Ur Rahman ◽  
Muhammad Sajid ◽  
Weilie Xiao ◽  
Syed Ghulam Musharraf ◽  
...  
Keyword(s):  
Chemical Constituents ◽  
Docking Studies ◽  
Alpha Amylase ◽  
Pharmacological Effects ◽  
Antidiabetic Drug ◽  
Docking Score ◽  
Ms Analysis ◽  
Phytochemical Investigation ◽  
Inhibitory Potential ◽  
Alpha Glucosidase

The phytochemical investigation on Indigofera heterantha root oil resulted in the identification of 121 phytochemicals using GC-MS analysis. These phytochemicals were docked against alpha-amylase, alpha-glucosidase enzymes. The docking results suggested that Hexacosyl acetate (121) possess alpha-amylase inhibitory potential with a docking score of −8.2944994 and the interaction with alpha-glucosidase enzyme was −9.73762512, followed by 9, 12, 15-Octadecatrienoic acid, 2, 3-dihydroxypropyl ester, (Z, Z, Z)-(83) with a docking score of −9.59869957, showed outstanding results in all the stages of the study and may be shown as the most auspicious phytochemical resulting from the docking studies of the new antidiabetic drug. Additionally, Pharmacokinetic and PASS studies revealed their drug-likeness, expected safety upon consumption, and likely pharmacological effects.

scholarly journals MOLECULAR DOCKING STUDIES OF ISOLATED FLAVONOIDS COMPOUNDS FROM AMARANTHUS TRISTIS LINN. AS ALPHA-AMYLASE AND ALPHA-GLUCOSIDASE ACTIVATORS

2018 ◽  
Vol 11 ◽  
Author(s):  
Sundar Rajan T ◽  
Vijey Aanandhi M
Keyword(s):  
Molecular Docking ◽  
Experimental Studies ◽  
Three Dimensional ◽  
Data Bank ◽  
Docking Studies ◽  
Alpha Amylase ◽  
Dimensional Structure ◽  
Novel Targets ◽  
Alpha Glucosidase ◽  
Protein Data Bank Database

Aim: Aim of this work on in silico approach to used to access the use of flavonids compounds of nutritionally enriched plant Amaranthus tristis Linn.Methods: Bioflavonoids of rutin isolated from A. tristis Linn. and active agents receptor such as alpha-amylase (1SMD) and alpha-glucosidase (3wy1) activators. Three-dimensional structure of receptors was obtained from protein data bank database and biocomponents such as isoflavones and flavonones of A. tristis were downloaded from database like USDA. Docking studies of insulin receptor with A. tristis biocomponents for isoflavones and flavonones were performed using AutoDock - 1.5.6 software.Results: Compounds from A. tristis Linn. showed better binding features with the alpha-amylase and alpha-glycosidase. Thus, these compounds can be effectively used as drugs for treating diabetes which is predicted on the basis of docking scores.Conclusion: The insights gained in this work can be further used in experimental studies for designing antidiabetic drugs with novel targets and mode of action.

Synthesis, Characterisation, Molecular Docking, Anti-microbial and Anti-diabetic Screening of Substituted 4-indolylphenyl-6-arylpyrimidine-2-imine Derivatives

Drug Research ◽  
2017 ◽  
Vol 67 (09) ◽  
pp. 515-526 ◽  
Author(s):  
Veerasamy Ramya ◽  
Santhirakasu Vembu ◽  
Ganesan Ariharasivakumar ◽  
Manathusamy Gopalakrishnan
Keyword(s):  
Molecular Docking ◽  
Fasting Blood Glucose ◽  
Wistar Rat ◽  
Docking Studies ◽  
Metformin Hydrochloride ◽  
Inhibition Activity ◽  
Alpha Glucosidase ◽  
Diabetic Screening

AbstractThe purpose of the research is to synthesise a novel series of (E)-2-(4-(1H-indol-3-yl)-6-p-substituted phenylpyrimidin-2-yl)dimethylguanidine derivatives since 3-(1H-indol-3-yl)-1-p-substituted phenylprop-2-en-1-one and evaluate their molecular docking studies, antimicrobial, and anti-diabetic activities. Among all the synthesized compounds (11a-g), compound 11a exhibits excellent CDOCKER energy (−11.36 kcal/mol). The entire compounds (11a-g) confirm very good antimicrobial activity towards the tested microorganisms. In the in vitro anti-diabetic studies, compounds (11a, 11c, and 11g) confirm higher alpha-amylase and alpha-glucosidase inhibition activity. In the in vivo anti-diabetic activities, the synthesized compounds (11a-g) (10 mg/kg, p.o.) investigated by the streptozotocin (60 mg/kg, ip) –nicotinamide (120 mg/kg, p.o.) – induced model in adult male albino Wistar rat and these derivatives show considerable fasting blood glucose level when compared to metformin hydrochloride a potent and well-known anti-diabetic drug as a reference.

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