scholarly journals Structure related α-glucosidase inhibitory activity and molecular docking analyses of phenolic compounds from Paeonia suffruticosa

2022 ◽  
Author(s):  
Po-Chun Chen ◽  
Bongani Sicelo Dlamini ◽  
Chiy-Rong Chen ◽  
Yueh-Hsiung Kuo ◽  
Wen-Ling Shih ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Phenolic Compounds ◽  
Inhibitory Activity ◽  
Paeonia Suffruticosa

scholarly journals Structure Related α-Glucosidase Inhibitory Activity and Molecular Docking Analyses of Phenolic Compounds From Paeonia Suffruticosa

2021 ◽  
Author(s):  
Po-Chun Chen ◽  
Bongani Sicelo Dlamini ◽  
Chiy-Rong Chen ◽  
Yueh-Hsiung Kuo ◽  
Wen-Ling Shih ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Phenolic Compounds ◽  
Inhibitory Activity ◽  
Inhibitory Effect ◽  
Docking Studies ◽  
Inhibition Mechanism ◽  
Root Bark ◽  
Paeonia Suffruticosa ◽  
Glucosidase Inhibitors

Abstract In the continuous search for α-glucosidase inhibitors, eleven phenolic compounds (1-11) were isolated from the root bark of Paeonia suffruticosa. Their α-glucosidase inhibitory activity and inhibition mechanism were investigated using an in vitro inhibition assay and molecular docking studies. Compounds 2, 5, 6, and 8-11 (IC50 between 290 and 431 µM) inhibited α-glucosidase more effectively than the reference compound acarbose (IC50=1463 ± 29.5 µM). Among them, compound 10 exhibited the highest α-glucosidase inhibitory effect with an IC50 value of 290.4 ± 9.6 µM. Compounds 2, 5, 9 10 and 11 were found to be competitive inhibitors, while compounds 6 and 8 were noncompetitive inhibitors of α-glucosidase. Computational analyses showed that the main binding forces between the compounds and the main residues were hydrogen bonds. The results indicated that these compounds had considerable α-glucosidase inhibitory activity.

Differential α-amylase/α-glucosidase inhibitory activities of plant-derived phenolic compounds: a virtual screening perspective for the treatment of obesity and diabetes

2017 ◽  
Vol 8 (5) ◽  
pp. 1942-1954 ◽  
Author(s):  
Hassan Rasouli ◽  
Seyed Mohammad-Bagher Hosseini-Ghazvini ◽  
Hadi Adibi ◽  
Reza Khodarahmi
Keyword(s):  
Molecular Docking ◽  
Phenolic Compounds ◽  
Virtual Screening ◽  
Inhibitory Activity ◽  
Obesity And Diabetes ◽  
Inhibitory Activities ◽  
Treatment Of Obesity

The present study aims to evaluate the α-amylase and α-glucosidase inhibitory activity of 26 polyphenols using molecular docking and virtual screening studies.

Design, Synthesis, Molecular Docking and Biological Evaluation of 1-(benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol Derivatives as Antiproliferative Agents

2019 ◽  
Vol 16 (10) ◽  
pp. 837-845
Author(s):  
Sandhya Jonnala ◽  
Bhaskar Nameta ◽  
Murthy Chavali ◽  
Rajashaker Bantu ◽  
Pallavi Choudante ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Chinese Hamster Ovary Cells ◽  
Chinese Hamster ◽  
Mouse Skin ◽  
Coupling Reaction ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Design Synthesis

A class of 1-((benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol derivatives (4a-t) has been synthesized in good yields through a three component coupling reaction. The newly synthesized compounds were evaluated for their in vitro antiproliferative activity against five cell lines such as DU145 (human prostate cancer), MDA-MB-B231 (human breast cancer), SKOV3 (human ovarian cancer), B16-F10 (mouse skin melanoma) and CHO-K1 (Chinese hamster ovary cells), a noncancerous cell line. In vitro inhibitory activity indicates that compounds 4a, 4b, 4c, 4d, 4g, 4j, and 4o exhibited potent anti-proliferative behavior. Among them, compounds 4g, 4j and 4o found to be the most active members exhibiting remarkable growth inhibitory activity. Molecular docking facilitates to investigate the probable binding mode and key active site interactions in tubulins α and β proteins. The docking results are complementary to experimental results.

2,4-Dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic Acid Derivatives: In Vitro Antidiabetic Activity, Molecular Modeling and In silico ADMET Screening

2019 ◽  
Vol 15 (2) ◽  
pp. 186-195 ◽  
Author(s):  
Samridhi Thakral ◽  
Vikramjeet Singh
Keyword(s):  
Molecular Docking ◽  
Benzoic Acid ◽  
Inhibitory Activity ◽  
In Silico ◽  
Computational Study ◽  
Antidiabetic Activity ◽  
Standard Drug ◽  
Benzoic Acid Derivatives ◽  
In Silico Admet ◽  
Inhibitory Potential

Background: Postprandial hyperglycemia can be reduced by inhibiting major carbohydrate hydrolyzing enzymes, such as α-glucosidase and α-amylase which is an effective approach in both preventing and treating diabetes. Objective: The aim of this study was to synthesize a series of 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl] benzoic acid derivatives and evaluate α-glucosidase and α-amylase inhibitory activity along with molecular docking and in silico ADMET property analysis. Method: Chlorosulfonation of 2,4-dichloro benzoic acid followed by reaction with corresponding anilines/amines yielded 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic acid derivatives. For evaluating their antidiabetic potential α-glucosidase and α-amylase inhibitory assays were carried out. In silico molecular docking studies of these compounds were performed with respect to these enzymes and a computational study was also carried out to predict the drug-likeness and ADMET properties of the title compounds. Results: Compound 3c (2,4-dichloro-5-[(2-nitrophenyl)sulfamoyl]benzoic acid) was found to be highly active having 3 fold inhibitory potential against α-amylase and 5 times inhibitory activity against α-glucosidase in comparison to standard drug acarbose. Conclusion: Most of the synthesized compounds were highly potent or equipotent to standard drug acarbose for inhibitory potential against α-glucosidase and α-amylase enzyme and hence this may indicate their antidiabetic activity. The docking study revealed that these compounds interact with active site of enzyme through hydrogen bonding and different pi interactions.

scholarly journals Molecular docking of phenolic compounds and screening of antioxidant and antidiabetic potential of Olea europaea L. Ethanolic leaves extract

2021 ◽  
Vol 14 (11) ◽  
pp. 103422
Author(s):  
Sridevi Chigurupati ◽  
Fayhaa Saad Alharbi ◽  
Suliman Almahmoud ◽  
Maha Aldubayan ◽  
Yosif Almoshari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Phenolic Compounds ◽  
Olea Europaea ◽  
Olea Europaea L ◽  
Olea Europaéa

scholarly journals ANGIOTENSIN CONVERTING ENZYME INHIBITORY ACTIVITY OF MELINJO (GNETUM GNEMON L.) SEED EXTRACTS AND MOLECULAR DOCKING OF ITS STILBENE CONSTITUENTS

2017 ◽  
Vol 10 (3) ◽  
pp. 243
Author(s):  
Abdul Mun'im ◽  
Muhammad Ashar Munadhil ◽  
Nuraini Puspitasari ◽  
Azminah . ◽  
Arry Yanuar
Keyword(s):  
Molecular Docking ◽  
Angiotensin Converting Enzyme ◽  
Ethyl Acetate ◽  
Inhibitory Activity ◽  
Phenolic Content ◽  
Ethyl Acetate Extract ◽  
Total Phenolic ◽  
Converting Enzyme ◽  
Gnetum Gnemon ◽  
Ace Inhibitory

ABSTRACTObjectives: To evaluate the angiotensin converting enzyme (ACE) inhibitory activity of melinjo (Gnetum gnemon) seed extract and to study moleculardocking of stilbene contained in melinjo seeds.Methods: Melinjo seed powders were extracted with n-hexane, dichloromethane, ethyl acetate, methanol, and water successively. The extracts wereevaluated ACE inhibitory activities using ACE kit-Wist and the phenolic content using Folin–Ciocalteu method. The extract demonstrated the highestACE inhibitory activity was subjected to liquid chromatography-mass spectrometry (LC-MS) to know its stilbene constituent. The stilbene constituentsin melinjo seed were performed molecular docking using AutoDock Vina, and ligand-receptor Interactions were processed using Ligand Scout.Results: The ethyl acetate extract demonstrated the highest ACE inhibition activity with inhibitory concentration 50% value of 9.77 × 10−8 μg/mLand the highest total phenolic content (575.9 mg gallic acid equivalent/g). Ultra-performance LC-MS analysis of ethyl acetate extract has detected theexistency of resveratrol, gnetin C, ε-viniferin, and gnemonoside A/B. These compounds displayed similar physiochemical properties to lisinopril (ACEinhibitor), as in silico molecular docking studies demonstrated that they fit into the lisinopril receptors.Conclusion: In vitro analysis ethyl acetate extract from melinjo seeds demonstrated the highest ACE inhibitory activity. Molecular docking analysisindicated that resveratrol dimers, gnetin C and gnemonoside A can be considered ACE inhibitor.Keywords: Angiotensin converting enzyme inhibitor, Gnetum gnemon, Melinjo, Total phenolic, Antihypertension, Molecular docking.

scholarly journals New Mammalian Target of Rapamycin (mTOR) Modulators Derived from Natural Product Databases and Marine Extracts by Using Molecular Docking Techniques

Marine Drugs ◽  
2018 ◽  
Vol 16 (10) ◽  
pp. 385 ◽  
Author(s):  
Verónica Ruiz-Torres ◽  
Maria Losada-Echeberría ◽  
Maria Herranz-López ◽  
Enrique Barrajón-Catalán ◽  
Vicente Galiano ◽  
...  
Keyword(s):  
Natural Products ◽  
Molecular Docking ◽  
Side Effects ◽  
Inhibitory Activity ◽  
Mammalian Target Of Rapamycin ◽  
Therapeutic Use ◽  
Cellular Growth ◽  
Target Of Rapamycin ◽  
Computational Techniques ◽  
Chemical Derivatives

Mammalian target of rapamycin (mTOR) is a PI3K-related serine/threonine protein kinase that functions as a master regulator of cellular growth and metabolism, in response to nutrient and hormonal stimuli. mTOR functions in two distinct complexes—mTORC1 is sensitive to rapamycin, while, mTORC2 is insensitive to this drug. Deregulation of mTOR’s enzymatic activity has roles in cancer, obesity, and aging. Rapamycin and its chemical derivatives are the only drugs that inhibit the hyperactivity of mTOR, but numerous side effects have been described due to its therapeutic use. The purpose of this study was to identify new compounds of natural origin that can lead to drugs with fewer side effects. We have used computational techniques (molecular docking and calculated ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) parameters) that have enabled the selection of candidate compounds, derived from marine natural products, SuperNatural II, and ZINC natural products, for inhibitors targeting, both, the ATP and the rapamycin binding sites of mTOR. We have shown experimental evidence of the inhibitory activity of eleven selected compounds against mTOR. We have also discovered the inhibitory activity of a new marine extract against this enzyme. The results have been discussed concerning the necessity to identify new molecules for therapeutic use, especially against aging, and with fewer side effects.

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