Synthesis, Molecular Docking Studies and Biological Evaluation of N-Acylarylhydrazones as Anti-Inflammatory Agents

2020 ◽  
pp. 137-148
Author(s):  
Tangirala Sarala Devi ◽  
Galla Rajitha ◽  
Konda Swathi ◽  
Katari Sudheer Kumar ◽  
Amineni Umamaheswari
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Anti Inflammatory

Synthesis, biological evaluation and molecular docking studies of N-acylheteroaryl hydrazone derivatives as antioxidant and anti-inflammatory agents

2015 ◽  
Vol 42 (3) ◽  
pp. 2707-2729 ◽  
Author(s):  
Pravin S. Mahajan ◽  
Mukesh D. Nikam ◽  
Vijay M. Khedkar ◽  
Prakash C. Jha ◽  
Dhiman Sarkar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Anti Inflammatory

Synthesis, biological evaluation, and molecular docking studies of novel 1,2,3-triazole derivatives as potent anti-inflammatory agents

2016 ◽  
Vol 86 (5) ◽  
pp. 1154-1162 ◽  
Author(s):  
A. Kishore Kumar ◽  
V. Sunitha ◽  
B. Shankar ◽  
M. Ramesh ◽  
T. Murali Krishna ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Triazole Derivatives ◽  
Molecular Docking Studies ◽  
Anti Inflammatory

scholarly journals DESIGN, SYNTHESIS, MOLECULAR DOCKING, ADMET STUDIES AND BIOLOGICAL EVALUATION OF PYRAZOLINE INCORPORATED 1, 2, 3-TRIAZOLE BENZENE SULPHONAMIDES

2019 ◽  
pp. 6-15
Author(s):  
SRAVANTHI SILIVERI ◽  
NAGARAJU BASHABOINA ◽  
HARINADHA BABU VAMARAJU ◽  
Shiva Raj
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Binding Affinity ◽  
Active Site ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Anti Inflammatory ◽  
Potassium Oxonate

Objective: The main objective of this work was to design, synthesize and evaluate the novel pyrazoline incorporated 1,2,3-triazole benzene sulphonamides for cytotoxic and anti-gout activities also to perform Insilco molecular docking studies. Methods: Designed compounds were synthesized by condensation of different substituted chalcones (3a-i) with hydrazine hydrate and substituted phenylhydrazines. All the synthesized compounds were characterized on the basis of physical and spectral data. To predict the affinity and activity of the ligand molecule Libdock program was employed to generate different bioactive binding poses of designing molecules at the active site of protein Phosphatidylinositol 3-kinase (PI3Kα). Title compounds were evaluated for cytotoxic activity by using 3-(4, 5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay and anti-gout activity by potassium oxonate induced assay. Results: All the synthesized compounds showed characteristic peaks in FTIR, 1H, 13C NMR and MASS spectral analysis. In molecular docking studies, compound 3i has shown good binding affinity to the active site of PI3Kα with a docking score of 145.031 and 4 hydrogen bonding interactions with least hepatotoxicity and good bioavailability when compared with that of reference ligand KKR exhibited a Libdock score of 88.35. Remaining compounds also have a good binding affinity with a minimum of 2 bonding interactions and having better absorption, distribution, metabolism, elimination and toxicity (ADMET) profile. The same compound (3i) exhibited the highest cytotoxic activity with an IC50 value of 4.54µg/ml. Compound 4d was evaluated for anti-inflammatory activity and it has significantly ameliorated against potassium oxonate induced gout in mice when compared with that of standard drug allopurinol due to its anti-inflammatory property. Conclusion: We designed and synthesized a novel series of title compounds in quantitative yields and performed docking studies. New derivatives have a good binding affinity towards PI3Kα enzyme, good bioavailability, least hepatotoxicity and significant cytotoxic activity.

Synthesis, Molecular Docking Studies and Biological Evaluation o f 3-Iminoaurones as Acetylcholinesterase and Butyrylcholinesterase Inhibitors

2017 ◽  
Vol 14 (9) ◽  
Author(s):  
Ehsan Ullah Mughal ◽  
Amina Sadiq ◽  
Bilal Ahmad Khan ◽  
Muhammad Naveed Zafar ◽  
Ishtiaq Ahmed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies

Synthesis, biological evaluation and molecular docking studies of 1,3-benzoxazine derivatives as potential anticancer agents

2013 ◽  
Vol 22 (11) ◽  
pp. 5256-5266 ◽  
Author(s):  
Vikas Garg ◽  
Ankit Kumar ◽  
Anurag Chaudhary ◽  
Saurabh Agrawal ◽  
Praveen Tomar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies
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