title: Molecular docking study of conformational polymorph: building block of crystal chemistry.
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).
authors.affiliation: Department 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.
authors.forename: Rashmi
authors.initials: R
authors.lastname: Dubey
authors.forename: Ashish Kumar
authors.initials: AK
authors.lastname: Tewari
authors.forename: Ved Prakash
authors.initials: VP
authors.lastname: Singh
authors.forename: Praveen
authors.initials: P
authors.lastname: Singh
authors.forename: Jawahar Singh
authors.initials: JS
authors.lastname: Dangi
authors.forename: Carmen
authors.initials: C
authors.lastname: Puerta
authors.forename: Pedro
authors.initials: P
authors.lastname: Valerga
authors.forename: Rajni
authors.initials: R
authors.lastname: Kant
mesh_terms: D018360:Crystallography, X-Ray; D062105:Molecular Docking Simulation; D009539:Nicotinic Acids / Q000737:chemistry*; D009570:Nitriles / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D009539:Nicotinic Acids; D009570:Nitriles