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Crystal structure determination, molecular modeling and surface analysis studies of 2-(4,6-dihydropyren-3-yl)-1H-benzodimidazole

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Title Crystal structure determination, molecular modeling and surface analysis studies of 2-(4,6-dihydropyren-3-yl)-1H-benzodimidazole
 
Creator Manickam, R
Jagan, R
Jagadeesan, G
Srinivasan, G
 
Subject Benzoimidazoles
crystal structure
anticancer
Hirshfeld Surfaces
 
Description 1652-1658
Benzoimidazole compound has been synthesized and structurally characterized by single crystal X-ray diffraction
studies, molecular docking and Hirshfeld surface analysis. The title compound C23 H14 N2 crystallizes in the Orthorhombic
crystal system with the crystallographic space group of Pna21 with cell parameters a = 9.4472(5)Å, b=9.0556(5)Å,
c=18.3755(11)Å, V=1572.03(15)Å3 and Z=4. The structure exhibits various intra and intermolecular interactions of the type
N-H...N. Molecular docking studies of benzoimidazole compound have been executed with Cancer Osaka Thyroid kinease
target protein which shows high binding affinity. In addition to this, Hirshfeld surface computational analysis have been
carried out to analysis the hydrogen bond interaction. The major intermolecular contacts contributing to the Hirshfeld
surface are H...H, H...N and H...C, respectively.
 
Date 2021-12-15T11:11:23Z
2021-12-15T11:11:23Z
2021-12
 
Type Article
 
Identifier 0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/58611
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-B Vol.60B(12) [December 2021]