Pharmacological screening for anti-inflammatory, analgesic activity of pyrazolyl derivatives along with molecular docking studies

2011 ◽  
Vol 21 (11) ◽  
pp. 3646-3655 ◽  
Author(s):  
Darpan Kaushik ◽  
Rajnish Kumar ◽  
Suroor Ahmed Khan ◽  
Gita Chawla
Keyword(s):  
Molecular Docking ◽  
Analgesic Activity ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Anti Inflammatory ◽  
Pharmacological Screening

scholarly journals Anti-Inflammatory, Analgesic Evaluation and Molecular Docking Studies of N-Phenyl Anthranilic Acid-Based 1,3,4-Oxadiazole Analogues

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Suman Bala ◽  
Sunil Kamboj ◽  
Vipin Saini ◽  
D. N. Prasad
Keyword(s):  
Molecular Docking ◽  
Analgesic Activity ◽  
Anthranilic Acid ◽  
Docking Studies ◽  
Immersion Method ◽  
Molecular Docking Studies ◽  
Rat Paw Edema ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Rat Paw

A novel series of N-phenyl anthranilic acid-based 1,3,4-oxadiazoles were prepared (4a–h) and subjected to anti-inflammatory, analgesic activity and molecular docking studies to target cyclooxygenase-2 enzyme. 1,3,4-Oxadiazole derivatives were screened for anti-inflammatory activity in carrageenan-induced rat paw edema and analgesic activity by tail immersion method. In synthesized compounds, the free carboxylic group, which is responsible for gastric side effects, was derivatized by heterocyclic 1,3,4-oxadiazole bioactive core, which showed good interaction with COX-2 receptor with good docking score. Among all the synthesized compounds,4eand4fhave emerged out as potential COX-2 inhibitors.

scholarly journals Molecular Docking Studies, Analgesic and Anti-inflammatory Screening of Some Novel Quinazolin-4-one Derivatives

2021 ◽  
Vol 33 (5) ◽  
pp. 1058-1062
Author(s):  
K.N. Rajini Kanth ◽  
Ch. Jaswanth Kumar ◽  
D. Eswar Tony ◽  
Sk. Munwar ◽  
Rama Rao Nadendla ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Hydrogen Bonding Interactions ◽  
Anti Inflammatory ◽  
Pharmacological Screening ◽  
Analgesic Activities ◽  
Cox 2 Inhibitors ◽  
Further Development

Molecular docking studies was performed on 20 analogous novel quinazolin-4-one derivatives as cox-2 inhibitors using glide tool of maestro 11.4 application of Schrodinger software. Anti-inflammatory and analgesic activities were further evaluated for the compounds. Based on docking studies, the binding affinity of QZN-16 was found to be -10.32 kcal/mol. In order to understand the significance of R-substituents on the quinazoline-4-one nucleus, the findings of hydrogen bonding interactions between designated ligands with binding site region of 4cox were studied. The ligands which are having high docking score were subjected to pharmacological screening. The compound QZN-16 has shown analgesic and anti-inflammatory activity at a dose level of 50 and 100 mg/kg body weight, respectively when compared with standard drug indomethacin. The newly designed quinazoline-4-one derivatives may serve as lead molecules for further development.

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 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.

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