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Updated: Dec 10, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Molecular docking analysis of doronine derivatives with human COX-2
Sardar Hussain1, Chandrasekharan Guruvayoorappan2, K P Komal3
1Department of Biotechnology, Government Science College, Chitradurga - 577501, Karnataka; R and D Centre, Bharathiar University, Coimbatore 641046, Tamilnadu, India.
Abstract:
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.
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