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Crystal structure and docking analysis of (10S,13R,14S)-8,11-dimethyl-13- phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene- 14-carbonitrile | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

Crystal structure and docking analysis of (10S,13R,14S)-8,11-dimethyl-13- phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene- 14-carbonitrile

Author(s): V. Sabaria, G. Suresh, R. Ganesan, G. Sivakumar and M. Bakthadoss

Single crystals of indole (IND) moiety were grown by slow evaporation method at room temperature. Single crystal x-ray diffraction analysis reveals that indole crystallizes in Orthorhombic system with space group Pca21 and the calculated lattice parameters are a = 16.288(4) Å, b= 6.1798(5)Å, c=17.246(4) Å. The structure of IND moiety is planar. The fused benzene and pyrole rings creates the dihedral angle of 0.91(5)°. The five membered pyrrolidine ring adopts an envelope conformation. The other isoxalidine ring adopts an envelope conformation. In the crystal molecules are linked through intermolecular C6-H6A...N2 hydrogen bond. The packing was further stabilized by C9-H9…Cg(4) interaction. Using Schrodinger package, docking studies of the crystal structure of the RNA dependent RNA polymerase NS5B of Hepatitis C virus (HCV), with indole has been carried out


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