scholarly journals MOLECULAR DOCKING STUDIES OF CYCLOOXYGENASE ENZYME (COX-2) INHIBITORY ACTIVITY OF MAIN ACTIVE CONSTITUENTS OF CALENDULA OFFICINALIS

2019 ◽  
Vol 10 (1) ◽  
pp. 75-79
Author(s):  
Anurag Agrawal ◽  
Vibhu Jha ◽  
Subodh Kumar Dubey ◽  
Giriraj T Kulkarni
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Calendula Officinalis ◽  
Active Constituents ◽  
Molecular Docking Studies ◽  
Cox 2

scholarly journals A One-Pot Multicomponent Catalytic Synthesis of New 1H-Pyrazole-1-Carbothioamide Derivatives with Molecular Docking Studies as COX-2 Inhibitors

2021 ◽  
Vol 11 (6) ◽  
pp. 13779-13789
Keyword(s):  
Molecular Docking ◽  
Simple Procedure ◽  
Docking Studies ◽  
Catalytic Synthesis ◽  
One Pot ◽  
Reference Drug ◽  
Molecular Docking Studies ◽  
Wide Range ◽  
Cox 2 ◽  
Cox 2 Inhibitors

A simple and efficient catalytic synthesis of new 1H-pyrazole-1-carbothioamide derivatives through a one-pot reaction of hydrazine hydrate, arylidene malononitrile and isothiocyanates in the presence of HAp/ZnCl2 nano-flakes at 60-70°C has been described. The protocol's main advantages include high yields of products, a wide range of substrates, simple procedure, and short reaction time. Molecular docking studies of the designed compounds were accomplished as COX-2 inhibitors and showed that compounds 3d, 3e, 3h, and 3n give promising results compared with celecoxib as a reference drug.

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 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.

GC-MS Analysis and Molecular Docking of Bioactive Components from Leaves of Guaiacum officinale for Anti-inflammatory Activity

2019 ◽  
Vol 4 (3) ◽  
pp. 180-184
Author(s):  
Vijetha Pendyala ◽  
Vidyadhara Suryadevara ◽  
Subbarao Jampani ◽  
Suhasini Jala
Keyword(s):  
Molecular Docking ◽  
Phospholipase A2 ◽  
Retention Time ◽  
Docking Studies ◽  
Bioactive Components ◽  
Molecular Docking Studies ◽  
Ms Analysis ◽  
Cox 2 ◽  
Guaiacum Officinale ◽  
Interleukin Receptor

Present study was an attempt to investigate the bioactive components present in the leaves of Guaiacum officinale using gas chromatography-mass spectroscopy (GC-MS) analysis and study the antiinflammatory potential of those constituents using molecular docking studies. GC-MS analysis was done by standard protocol using the equipment JEOL GC MATE II. The identification of components was based on NIST (National Institute of Standards and Technology) Version-11 library as well as comparison of their retention indices. The molecular docking studies were done using the commercial docking software MCULE, 1-click docking. GC-MS analysis of the alcoholic extract showed the presence of ten compounds at different retention times. The phytoconstituent 8,11,14-eicosatrienoic acid was present at high concentration with % peak area of 43.3 at a retention time of 19.43 min followed by 5,7-dihydroxy-8-methoxy flavone (Wogonin) at a retention time of 17.73. All 10 compounds obtained from GC-MS analysis and diclofenac were used as the ligands in this study, with cyclooxygenase-2 (COX-2), phospholipase A2 and interleukin receptor as the molecular targets. in silico Docking studies revealed that the flavanoid Wogonin is having highest binding potential indicated by least docking score of -8.2, -8 and -6.9 kcal/mol on COX-2, phospholipase A2 and interleukin receptor respectively.

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 Bioactive constituents from roots of Salvia syriaca L.: Acetylcholinesterase inhibitory activity and molecular docking studies

2016 ◽  
Vol 106 ◽  
pp. 1-4 ◽  
Author(s):  
Mir Babak Bahadori ◽  
Leila Dinparast ◽  
Hassan Valizadeh ◽  
Mahdi Moridi Farimani ◽  
Samad Nejad Ebrahimi
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Bioactive Constituents ◽  
Molecular Docking Studies ◽  
Acetylcholinesterase Inhibitory Activity

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
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