scholarly journals Bioactive Aporphine Alkaloids from the Roots of Artabotrys spinosus: Cholinesterase Inhibitory Activity and Molecular Docking Studies

2018 ◽  
Vol 13 (10) ◽  
pp. 1934578X1801301
Author(s):  
Jirapast Sichaem ◽  
Santi Tip-pyang ◽  
Kiattisak Lugsanangarm
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Mixed Mode ◽  
Docking Studies ◽  
Experimental Results ◽  
Docking Analysis ◽  
Molecular Docking Studies ◽  
Cholinesterase Inhibitory Activity ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis

Six aporphine alkaloids (1–6) were isolated from Artabotrys spinosus roots based on bioassay-guided fraction and chromatographic methods. All isolated alkaloids were evaluated for their cholinesterase (ChEs) inhibitory activities, in which compounds 4 and 6 exhibited the highest activity toward butyrylcholinesterase (BChE) and acetylcholinesterase (AChE), respectively. The Lineweaver-Burk plots suggested that 4 and 6 were mixed mode inhibitors toward BChE and AChE enzymes, respectively. In addition, the experimental results were also confirmed by molecular docking analysis. This information can help in designing a new inhibitor in the class of aporphine alkaloids in against Alzheimer's disease.

scholarly journals Molecular docking studies of inhibitory activities of Phytochemicals in Calotropis procera against α-glucosidase hydrolase Sus B.

2021 ◽  
Vol 46 (2) ◽  
Author(s):  
O. O. Adeboye ◽  
S. A. Agboluaje ◽  
O. F. Akinyele
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Screening Tools ◽  
Inhibition Constant ◽  
Calotropis Procera ◽  
Docking Analysis ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Synthetic Drugs ◽  
Inhibitory Activities

The use of synthetic drugs is associated with various side effects and it is important to look for other drugs from medicinal plants. Therefore, this study aimed at assessing the inhibitory activities of Calotropis procera leaf against α-glucosidase hydrolase Sus B and it‟s possible mode of inhibiting this enzyme through molecular docking studies. From the molecular docking analysis, the results shows that out of the thirty six (36) screened phytochemicals, only twenty six (26) fall between the recommended hit value of inhibition constant of (0.1-1.0 µM) where their inhibition constant range from (0.01-0.59 µM) after docking with target receptor α-glucosidase hydrolase SusB (PDB ID: 2ZQ0) using Pyrx-vitual screening tools (Autodock tool, Autodock vina and Open babel).Visualizing was done using Pymol and Biosvia discovery studio(2019). Considering the other analysis done, Drug likeness of Lipinski rule of five, only six(6): Hesperidine (3),Calotroposide (3),Calotropin (3),Ascleposide (4),Proceroside (4) and Voruschairin (3) out of the potent twenty six (26) contravene more than 2 of the Lipinski rules of five, therefore other twenty (20) compounds can be considered for processing into potent drugs.

Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibitory activities and molecular docking studies of substituted 2-mercapto-4(3H)-quinazolinones

2016 ◽  
Vol 121 ◽  
pp. 410-421 ◽  
Author(s):  
Alaa A.-M. Abdel-Aziz ◽  
Laila A. Abou-Zeid ◽  
Kamal Eldin H. ElTahir ◽  
Rezk R. Ayyad ◽  
Magda A.-A. El-Sayed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Activities ◽  
Anti Inflammatory ◽  
Cox 1

scholarly journals Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

2019 ◽  
Vol 25 (1) ◽  
pp. 66-72 ◽  
Author(s):  
Li Qiao ◽  
Peng-Peng Cai ◽  
Zhong-Hua Shen ◽  
Hong-Ke Wu ◽  
Cheng-Xia Tan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Botrytis Cinerea ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Active Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Docking Studies ◽  
H Nmr

AbstractTwo pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

Synthesis of azachalcones, their α-amylase, α-glucosidase inhibitory activities, kinetics, and molecular docking studies

2021 ◽  
Vol 106 ◽  
pp. 104489
Author(s):  
Faiza Saleem ◽  
Kanwal ◽  
Khalid Mohammed Khan ◽  
Sridevi Chigurupati ◽  
Mehwish Solangi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Activities

Synthesis of novel inhibitors of β-glucuronidase based on the benzothiazole skeleton and their molecular docking studies

RSC Advances ◽  
2016 ◽  
Vol 6 (4) ◽  
pp. 3003-3012 ◽  
Author(s):  
Muhammad Taha ◽  
Nor Hadiani Ismail ◽  
Syahrul Imran ◽  
Manikandan Selvaraj ◽  
Fazal Rahim
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Benzothiazole Derivatives

Benzothiazole derivatives (1–20) were evaluated for β-glucuronidase inhibitory activity.

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