Molecular Docking Study of Conformational Polymorph: Building Block of Crystal Chemistry

被引：8

作者：

Dubey, Rashmi ^{[1
,2
]}

Tewari, Ashish Kumar ^{[1
]}

Singh, Ved Prakash ^{[1
]}

Singh, Praveen ^{[1
]}

Dangi, Jawahar Singh ^{[2
]}

Puerta, Carmen ^{[3
]}

Valerga, Pedro ^{[3
]}

Kant, Rajni ^{[4
]}

机构：

[1] Banaras Hindu Univ, Dept Chem, Fac Sci, Varanasi 221005, Uttar Pradesh, India

[2] Guru Ghasidas Vishwavidyalya, Inst Pharmaceut Sci, Bilaspur 495009, Chhattisgarh, India

[3] Campus Univ Rio San Pedro, Fac Ciencias, Dept Ciencia Mat & Ingn Met, Puerto Real 11510, Spain

[4] Univ Jammu, Dept Phys, Jammu 180016, India

来源：

SCIENTIFIC WORLD JOURNAL | 2013年

关键词：

CENTER-DOT-O; FACE AROMATIC INTERACTIONS; ABSOLUTE-CONFIGURATION; WEAK-INTERACTIONS; HYDROGEN-BONDS; DIASTEREOMERIC DERIVATIVES; PI INTERACTIONS; RECOGNITION; H-1-NMR; AMINES;

D O I：

10.1155/2013/309710

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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).

引用

页数：6

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