Synthesis, Enzyme Inhibition, and Molecular Docking Studies of Hydrazones from Dichlorophenylacetic Acids

2016 ◽  
Vol 63 (12) ◽  
pp. 1015-1021 ◽  
Author(s):  
Obaid-ur-Rahman Abid ◽  
Muhammad Ayaz ◽  
Wajid Rehman ◽  
Kamran Mehdi ◽  
Arif Ali ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibition ◽  
Docking Studies ◽  
Molecular Docking Studies

A novel method for the synthesis of 1,2,4-triazole-derived heterocyclic compounds: enzyme inhibition and molecular docking studies

2020 ◽  
Vol 17 (5) ◽  
pp. 1183-1200
Author(s):  
Naheed Riaz ◽  
Muhammad Iftikhar ◽  
Muhammad Saleem ◽  
Aziz-ur-Rehman ◽  
Ishtiaq Ahmed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibition ◽  
Heterocyclic Compounds ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Novel Method

scholarly journals Molecular Docking Studies of Curcumin Derivatives with Multiple Protein Targets for Procarcinogen Activating Enzyme Inhibition

2010 ◽  
Vol 03 (06) ◽  
pp. 200-203 ◽  
Author(s):  
C.R. Girija ◽  
Prashantha Karunakar ◽  
Chetan S Poojari ◽  
Noor Shahina Begum ◽  
Akheel Ahmed Syed
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibition ◽  
Docking Studies ◽  
Protein Targets ◽  
Molecular Docking Studies ◽  
Curcumin Derivatives ◽  
Multiple Protein

scholarly journals Alpha-Amylase and Alpha-Glucosidase Enzyme Inhibition and Antioxidant Potential of 3-Oxolupenal and Katononic Acid Isolated from Nuxia oppositifolia

Biomolecules ◽  
2019 ◽  
Vol 10 (1) ◽  
pp. 61 ◽  
Author(s):  
Ali S. Alqahtani ◽  
Syed Hidayathulla ◽  
Md Tabish Rehman ◽  
Ali A. ElGamal ◽  
Shaza Al-Massarani ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Fluorescence Quenching ◽  
Enzyme Inhibition ◽  
Crude Extract ◽  
Antioxidant Activities ◽  
Scientific Evidence ◽  
Solvent System ◽  
Docking Studies ◽  
Active Site Residues ◽  
Molecular Docking Studies

Nuxia oppositifolia is traditionally used in diabetes treatment in many Arabian countries; however, scientific evidence is lacking. Hence, the present study explored the antidiabetic and antioxidant activities of the plant extracts and their purified compounds. The methanolic crude extract of N. oppositifolia was partitioned using a two-solvent system. The n-hexane fraction was purified by silica gel column chromatography to yield several compounds including katononic acid and 3-oxolupenal. Antidiabetic activities were assessed by α-amylase and α-glucosidase enzyme inhibition. Antioxidant capacities were examined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) scavenging assays. Further, the interaction between enzymes (α-amylase and α-glucosidase) and ligands (3-oxolupenal and katononic acid) was followed by fluorescence quenching and molecular docking studies. 3-oxolupenal and katononic acid showed IC50 values of 46.2 μg/mL (101.6 µM) and 52.4 μg/mL (119.3 µM), respectively against the amylase inhibition. 3-oxolupenal (62.3 µg/mL or 141.9 μM) exhibited more potent inhibition against α-glucosidases compared to katononic acid (88.6 µg/mL or 194.8 μM). In terms of antioxidant activity, the relatively polar crude extract and n-butanol fraction showed the greatest DPPH and ABTS scavenging activity. However, the antioxidant activities of the purified compounds were in the low to moderate range. Molecular docking studies confirmed that 3-oxolupenal and katononic acid interacted strongly with the active site residues of both α-amylase and α-glucosidase. Fluorescence quenching results also suggest that 3-oxolupenal and katononic acid have a good affinity towards both α-amylase and α-glucosidase enzymes. This study provides preliminary data for the plant’s use in the treatment of type 2 diabetes mellitus.

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