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.

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.

Polyhydroxylated azetidine iminosugars: Synthesis, glycosidase inhibitory activity and molecular docking studies

2017 ◽  
Vol 27 (23) ◽  
pp. 5291-5295 ◽  
Author(s):  
Pravin P. Lawande ◽  
Vyankat A. Sontakke ◽  
Navanath M. Kumbhar ◽  
Tanay R. Bhagwat ◽  
Sougata Ghosh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Mangostanaxanthone VIIII, a new xanthone from Garcinia mangostana pericarps, α-amylase inhibitory activity, and molecular docking studies

2019 ◽  
Vol 29 (2) ◽  
pp. 206-212 ◽  
Author(s):  
Sabrin R.M. Ibrahim ◽  
Gamal A. Mohamed ◽  
Maan T. Khayat ◽  
Sahar Ahmed ◽  
Hany Abo-Haded ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Garcinia Mangostana ◽  
Molecular Docking Studies

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.

Synthesis, biological evaluation, and molecular docking studies of novel chalcone oxime derivatives as potential tubulin polymerization inhibitors

RSC Advances ◽  
2014 ◽  
Vol 4 (61) ◽  
pp. 32263-32275 ◽  
Author(s):  
Yan-Ting Wang ◽  
Ya-Juan Qin ◽  
Ya-Liang Zhang ◽  
Yu-Jing Li ◽  
Bing Rao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Cell ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Tubulin Polymerization ◽  
Molecular Docking Studies ◽  
Oxime Derivatives ◽  
Tubulin Polymerization Inhibitors

Compounds of novel chalcone oxime derivatives containing different substituent groups were designed, synthesized and evaluated for the inhibitory activity against tubulin polymerization and cancer cell inhibitory activity.

Azetidine- and N-carboxylic azetidine-iminosugars as amyloglucosidase inhibitors: synthesis, glycosidase inhibitory activity and molecular docking studies

2015 ◽  
Vol 13 (23) ◽  
pp. 6634-6646 ◽  
Author(s):  
Kishor S. Gavale ◽  
Shrawan R. Chavan ◽  
Ayesha Khan ◽  
Rakesh Joshi ◽  
Dilip D. Dhavale
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Molecular Docking Studies

Azetidine and an unprecedented N-carboxylic azetidine iminosugars were synthesized from d-glucose, which showed prominent amyloglucosidase inhibitory activity.

Sign in / Sign up

Export Citation Format

Share Document