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Molecular docking analysis of doronine derivatives with human COX-2



Sardar Hussain1,#,*, Chandrasekharan Guruvayoorappan2,*, KP Komal3, Sreenivasa Ennaganti4



1Department of Biotechnology, Government Science College, Chitradurga - 577501, Karnataka; R and D Centre, Bharathiar University, Coimbatore 641046, Tamilnadu, India; 2Laboratory of Immuno pharmacology and Experimental Therapeutics, Division of Cancer Research, Regional Cancer Centre, Medical College Post, Thiruvananthapuram - 695011, Kerala, India; *Department of Biotechnology, Karunya Institute of Technology and Science, Karunya University, Coimbatore - 641114, Tamilnadu, India; 3Department of Biochemistry, Government Science College, Chitradurga 577501, Karnataka; 4Research Associate, Department of Bioinformatics, Averin Biotech, Hyderabad, 500044, Telangana.



Sardar Hussain - Email: sardar1109@gmail.com; sardarbioinfo@gmail.com; Guruvayoorappan C - immunopharmacologyrcc@gmail.com *Corresponding author


Article Type

Research Article



Received April 29, 2020; Revised May 25, 2020; Accepted May 26, 2020; Published June 30, 2020



Cyclooxygenase-2 (COX-2) is linked to inflammation. Therefore, it is of interest to design and develop novel inhibitors for COX-2. Hence, we report the molecular docking based binding features of doronine derivatives (desacetyldoronine, floradnin, onetine, 22310115, 21159807) with the human Cyclooxygenase-2 as potential inhibitors. A pyrrolizidine alkaloid doronine a molecular constituents of Emilia sonchifolia is an herbal alternative to known drugs in the prophylaxis of inflammation. We report the molecular docking, pharmacophore, ADMET and molecular properties analysis data of doronine and its similar compounds. Docking and ADMET Data shows that COX-2 binds with doronine with optimal features for further consideration.



Emilia sonchifolia, doronine, inflammation, phyto-compounds, pyrrolizidine alkaloid



Hussain et al. Bioinformation 16(6): 483-492 (2020)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.