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Updated: May 5, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Molecular docking study of conformational polymorph: building block of crystal chemistry
Rashmi Dubey1, Ashish Kumar Tewari, Ved Prakash Singh
1Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221005, India ; Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalya (A Central University), Bilaspur, Chhattisgarh 495009, India.
Abstract:
Two conformational polymorphs of novel 2-[2-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl nicotinonitrile have been developed. The crystal structure of both polymorphs (1a and 1b) seems to be stabilized by weak interactions. A difference was observed in the packing of both polymorphs. Polymorph 1b has a better binding affinity with the cyclooxygenase (COX-2) receptor than the standard (Nimesulide).
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