Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/58611
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dc.contributor.authorManickam, R-
dc.contributor.authorJagan, R-
dc.contributor.authorJagadeesan, G-
dc.contributor.authorSrinivasan, G-
dc.date.accessioned2021-12-15T11:11:23Z-
dc.date.available2021-12-15T11:11:23Z-
dc.date.issued2021-12-
dc.identifier.issn0975-0983(Online); 0376-4699(Print)-
dc.identifier.urihttp://nopr.niscair.res.in/handle/123456789/58611-
dc.description1652-1658en_US
dc.description.abstractBenzoimidazole 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.en_US
dc.language.isoenen_US
dc.publisherNIScPR-CSIR, Indiaen_US
dc.sourceIJC-B Vol.60B(12) [December 2021]en_US
dc.subjectBenzoimidazolesen_US
dc.subjectcrystal structureen_US
dc.subjectanticanceren_US
dc.subjectHirshfeld Surfacesen_US
dc.titleCrystal structure determination, molecular modeling and surface analysis studies of 2-(4,6-dihydropyren-3-yl)-1H-benzodimidazoleen_US
dc.typeArticleen_US
Appears in Collections:IJC-B Vol.60B(12) [December 2021]

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