scholarly journals Synthesis of tert-butyl (substituted benzamido)phenylcarbamate derivatives: anti-inflammatory activity and docking studies

2017 ◽  
Vol 10 (3) ◽  
pp. 105-115 ◽  
Author(s):  
Shankar Bhookya ◽  
Jalapathi Pochampally ◽  
Anil Valeru ◽  
Vianala Sunitha ◽  
Saikrishna Balabadra ◽  
...  
Keyword(s):  
Docking Studies ◽  
Inflammatory Activity ◽  
Tert Butyl ◽  
Anti Inflammatory

Docking Studies, Synthesis and Biological Evaluation of β-aryl-β-hydroxy Propanoic Acids for Anti-inflammatory Activity

2017 ◽  
Vol 13 (2) ◽  
pp. 186-195 ◽  
Author(s):  
Jelena Savic ◽  
Sanda Dilber ◽  
Marina Milenkovic ◽  
Jelena Kotur-Stevuljevic ◽  
Bojan Markovic ◽  
...  
Keyword(s):  
Docking Studies ◽  
Biological Evaluation ◽  
Inflammatory Activity ◽  
Anti Inflammatory ◽  
Synthesis And Biological Evaluation

scholarly journals IN SILICO DESIGN AND MOLECULAR DOCKING STUDIES OF SOME 1, 2-BENZISOXAZOLE DERIVATIVES FOR THEIR ANALGESIC AND ANTI-INFLAMMATORY ACTIVITY

2017 ◽  
Vol 9 (3) ◽  
pp. 133
Author(s):  
Sarath Sasi Kumar ◽  
Anjali T
Keyword(s):  
Molecular Docking ◽  
Acetylcholine Receptor ◽  
Nicotinic Acetylcholine Receptor ◽  
Analgesic Activity ◽  
In Silico ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Nicotinic Acetylcholine ◽  
Cox 2 ◽  
Anti Inflammatory

Objective: In silico design and molecular docking of 1,2-benzisoxazole derivatives for their analgesic and anti-inflammatory activity using computational methods.Methods: In silico molecular properties of 1,2-benzisoxazole derivatives were predicted using various software’s such as Chemsketch, Molinspiration, PASS and Schrodinger to select compounds having optimum drug-likeness, molecular descriptors resembling those of standard drugs and not violating the ‘Lipinski rule of 5’. Molecular docking was performed on active site of nicotinic acetylcholine receptor (PDB: 2KSR) for analgesic activity and COX-2 (PDB: 6COX) for anti-inflammatory activity using Schrodinger under maestro molecular modelling environment.Results: From the results of molecular docking studies of 1,2-benzisoxazole derivatives, all the compounds showed good binding interactions with Nicotinic acetylcholine receptor and COX-2. Compounds 4a and 4c showed highest binding scores (-7.46 and-7.21 respectively) with nicotinic acetylcholine receptor and exhibited maximum analgesic activity. Compound 4a showed highest binding score (-7.8) with COX-2 and exhibited maximum anti-inflammatory activity.Conclusion: All the derivatives of 1,2-benzisoxazole showed good analgesic and anti-inflammatory activity as predicted using molecular docking on respective receptors.

Design and synthesis of pyrimidine-5-carbonitrile hybrids as COX-2 inhibitors: Anti-inflammatory activity, ulcerogenic liability, histopathological and docking studies

2020 ◽  
pp. 104555
Author(s):  
Abdallah M. Alfayomy ◽  
Salah A. Abdel-Aziz ◽  
Adel A. Marzouk ◽  
Montaser Sh. A. Shaykoon ◽  
Atsushi Narumi ◽  
...  
Keyword(s):  
Docking Studies ◽  
Inflammatory Activity ◽  
Design And Synthesis ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Cox 2 Inhibitors

Synthesis of sulpha drug based hydroxytriazene derivatives: Anti-diabetic, antioxidant, anti-inflammatory activity and their molecular docking studies

2020 ◽  
Vol 96 ◽  
pp. 103642 ◽  
Author(s):  
Poonam Sharma ◽  
Varsha Dayma ◽  
Aparna Dwivedi ◽  
Prabhat K. Baroliya ◽  
I.P. Tripathi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Molecular Docking Studies ◽  
Sulpha Drug ◽  
Anti Inflammatory

Synthesis, anti‐inflammatory activity, and molecular docking studies of some novel Mannich bases of the 1,3,4‐oxadiazole‐2(3 H )‐thione scaffold

2020 ◽  
Vol 353 (7) ◽  
pp. 2000061
Author(s):  
Tugce Ozyazici ◽  
Enise E. Gurdal ◽  
Duygu Orak ◽  
Hande Sipahi ◽  
Tuba Ercetin ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Mannich Bases ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Molecular Docking Studies ◽  
Anti Inflammatory

scholarly journals Anti-inflammatory activity and molecular docking studies of quinolyl-thienyl chalcone

2016 ◽  
Vol 11 (3) ◽  
pp. 703 ◽  
Author(s):  
Nasiara Karim ◽  
Rahat Ullah ◽  
Imran Khan ◽  
Muslim Raza ◽  
Abdur Rauf ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Molecular Docking Studies ◽  
Anti Inflammatory

scholarly journals Docking Studies and Anti-inflammatory Activity of β-Hydroxy-β-arylpropanoic Acids

Molecules ◽  
2008 ◽  
Vol 13 (3) ◽  
pp. 603-615 ◽  
Author(s):  
Sanda Dilber ◽  
Silva Dobric ◽  
Zorica Juranic ◽  
Bojan Markovic ◽  
Sote Vladimirov ◽  
...  
Keyword(s):  
Docking Studies ◽  
Inflammatory Activity ◽  
Anti Inflammatory

scholarly journals Synthesis, Anti-Inflammatory Activity and Molecular Docking Studies of 1,4,5,6-Tetrahydropyrimidine-2-Carboxamides

2020 ◽  
Vol 27 (3) ◽  
pp. 353-365
Author(s):  
Volodymyr Ya. Horishny ◽  
Pavlo V. Zadorozhnii ◽  
Ivanna V. Horishnia ◽  
Vasyl S. Matiychuk
Keyword(s):  
Molecular Docking ◽  
Side Effects ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Cox Inhibitors ◽  
White Rats ◽  
Urgent Task ◽  
Inflammatory Drugs ◽  
Anti Inflammatory

Background: Nonsteroidal anti-inflammatory drugs (NSAIDs) are among the most commonly used drugs in the world. The widespread use of NSAIDs is associated with a number of serious side effects and complications observed for both selective and non-selective COX inhibitors. Therefore, the search for new COX inhibitors, which along with their effectiveness will have minimal side effects, is a very important and urgent task. Methods: This work studied the synthesis of new 1,4,5,6-tetrahydropyrimidine-2-carboxamides based on the reaction of 2-morpholin-4-yl-N-(het)aryl-2-thioxoacetamides with 1,3-diaminopropane. All obtained compounds were tested for anti-inflammatory activity in vitro and in silico conditions. All synthesized 1,4,5,6-tetrahydropyrimidine-2-carboxamides were tested for influence on the course of the exudative phase of the inflammatory process based on the carrageenan model of paw edema of laboratory nonlinear heterosexual white rats weighing 220-250 g, using Diclofenac as a reference. Optimization of the geometry of the studied structures and molecular docking was carried out using the ArgusLab 4.0.1 software package. Results: The target products were obtained with yields of 71-98% and easily isolated from the reaction mixture. The best anti-inflammatory activity was found in N-(4-chlorophenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide and in N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide, suppression of the inflammatory response was 46.7 and 46.4%, respectively. The results of molecular docking with COX-1 and COX-2 enzymes were in good agreement with the experimental data, R2 ˃ 0.92 and R2 ˃ 0.83, respectively. Conclusion: The compounds under study were shown to be promising as potential anti-inflammatory agents.

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